From 0c8bb8db821c06bff1c014e36e259d7c19de71f2 Mon Sep 17 00:00:00 2001 From: "Eka A. Kurniawan" Date: Sun, 30 Mar 2014 18:55:46 +0800 Subject: [PATCH 1/8] Migrating to Python3 - Modify PubChemPy to support Python3 (no backward compatibility with Python2). - Unit testing passed successfully. - Add IPython notebook based on unit testing. --- PubChemPy.ipynb | 10602 ++++++++++++++++++++++++++++++++++++++++++++ pubchempy.py | 35 +- pubchempy_test.py | 116 +- 3 files changed, 10677 insertions(+), 76 deletions(-) create mode 100644 PubChemPy.ipynb diff --git a/PubChemPy.ipynb b/PubChemPy.ipynb new file mode 100644 index 0000000..989cb81 --- /dev/null +++ b/PubChemPy.ipynb @@ -0,0 +1,10602 @@ +{ + "metadata": { + "name": "" + }, + "nbformat": 3, + "nbformat_minor": 0, + "worksheets": [ + { + "cells": [ + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "> Copyright (C) 2014 by Eka A. Kurniawan\n", + "> \n", + "> eka.a.kurniawan(ta)gmail(tod)com\n", + "> \n", + "> This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; version 2 of the License.\n", + "> \n", + "> This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details.\n", + "> \n", + "> You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 59 Temple Place - Suite 330, Boston, MA 02111-1307, USA." + ] + }, + { + "cell_type": "heading", + "level": 3, + "metadata": {}, + "source": [ + "Tested On" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "MacBook Pro Retina, Mid 2012 with OS X 10.9.1 (Mavericks)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "Python version:" + ] + }, + { + "cell_type": "code", + "collapsed": false, + "input": [ + "import sys\n", + "print(\"Python %d.%d.%d\" % (sys.version_info.major, \\\n", + " sys.version_info.minor, \\\n", + " sys.version_info.micro))" + ], + "language": "python", + "metadata": {}, + "outputs": [ + { + "output_type": "stream", + "stream": "stdout", + "text": [ + "Python 3.3.3\n" + ] + } + ], + "prompt_number": 1 + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "PubChemPy version:" + ] + }, + { + "cell_type": "code", + "collapsed": false, + "input": [ + "import pubchempy\n", + "print(\"PubChemPy %s\" % pubchempy.__version__)" + ], + "language": "python", + "metadata": {}, + "outputs": [ + { + "output_type": "stream", + "stream": "stdout", + "text": [ + "PubChemPy 1.0.1\n" + ] + } + ], + "prompt_number": 2 + }, + { + "cell_type": "heading", + "level": 3, + "metadata": {}, + "source": [ + "Execution and Settings" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "To run this IPython Notebook; open a console, go to notebook directory and execute following command." + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "`ipython3-3.3 notebook --pylab inline`" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "Settings required:" + ] + }, + { + "cell_type": "code", + "collapsed": false, + "input": [ + "# Display graph in 'retina' format for Mac with retina display. Others, use SVG format.\n", + "%config InlineBackend.figure_format = 'retina'\n", + "#%config InlineBackend.figure_format = 'SVG'" + ], + "language": "python", + "metadata": {}, + "outputs": [], + "prompt_number": 3 + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "Other imports:" + ] + }, + { + "cell_type": "code", + "collapsed": false, + "input": [ + "from IPython.display import Image" + ], + "language": "python", + "metadata": {}, + "outputs": [], + "prompt_number": 4 + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "---" + ] + }, + { + "cell_type": "heading", + "level": 1, + "metadata": {}, + "source": [ + "Test Setup" + ] + }, + { + "cell_type": "code", + "collapsed": false, + "input": [ + "phenanthrolinesmiles = 'C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1'\n", + "molform = 'C10H21N'\n", + "rucomplex = 'tris-(1,10-phenanthroline)ruthenium'" + ], + "language": "python", + "metadata": {}, + "outputs": [], + "prompt_number": 5 + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "---" + ] + }, + { + "cell_type": "heading", + "level": 1, + "metadata": {}, + "source": [ + "Test Requests" + ] + }, + { + "cell_type": "code", + "collapsed": false, + "input": [ + "print(pubchempy.request('coumarin', 'name', record_type='3d').decode())" + ], + "language": "python", + "metadata": {}, + "outputs": [ + { + "output_type": "stream", + "stream": "stdout", + "text": [ + "{\n", + " \"PC_Compounds\": [\n", + " {\n", + " \"id\": {\n", + " \"id\": {\n", + " \"cid\": 323\n", + " }\n", + " },\n", + " \"atoms\": {\n", + " \"aid\": [\n", + " 1,\n", + " 2,\n", + " 3,\n", + " 4,\n", + " 5,\n", + " 6,\n", + " 7,\n", + " 8,\n", + " 9,\n", + " 10,\n", + " 11,\n", + " 12,\n", + " 13,\n", + " 14,\n", + " 15,\n", + " 16,\n", + " 17\n", + " ],\n", + " \"element\": [\n", + " \"o\",\n", + " \"o\",\n", + " \"c\",\n", + " \"c\",\n", + " \"c\",\n", + " \"c\",\n", + " \"c\",\n", + " \"c\",\n", + " \"c\",\n", + " \"c\",\n", + " \"c\",\n", + " \"h\",\n", + " \"h\",\n", + " \"h\",\n", + " \"h\",\n", + " \"h\",\n", + " \"h\"\n", + " ]\n", + " },\n", + " \"bonds\": {\n", + " \"aid1\": [\n", + " 1,\n", + " 1,\n", + " 2,\n", + " 3,\n", + " 3,\n", + " 3,\n", + " 4,\n", + " 5,\n", + " 5,\n", + " 6,\n", + " 6,\n", + " 7,\n", + " 7,\n", + " 8,\n", + " 8,\n", + " 9,\n", + " 10,\n", + " 10\n", + " ],\n", + " \"aid2\": [\n", + " 4,\n", + " 11,\n", + " 11,\n", + " 4,\n", + " 5,\n", + " 6,\n", + " 7,\n", + " 8,\n", + " 12,\n", + " 10,\n", + " 13,\n", + " 9,\n", + " 14,\n", + " 9,\n", + " 15,\n", + " 16,\n", + " 11,\n", + " 17\n", + " ],\n", + " \"order\": [\n", + " \"single\",\n", + " \"single\",\n", + " \"double\",\n", + " \"single\",\n", + " \"double\",\n", + " \"single\",\n", + " \"double\",\n", + " \"single\",\n", + " \"single\",\n", + " \"double\",\n", + " \"single\",\n", + " \"single\",\n", + " \"single\",\n", + " \"double\",\n", + " \"single\",\n", + " \"single\",\n", + " \"single\",\n", + " \"single\"\n", + " ]\n", + " },\n", + " \"coords\": [\n", + " {\n", + " \"type\": [\n", + " \"threed\",\n", + " \"computed\",\n", + " \"units-angstroms\"\n", + " ],\n", + " \"aid\": [\n", + " 1,\n", + " 2,\n", + " 3,\n", + " 4,\n", + " 5,\n", + " 6,\n", + " 7,\n", + " 8,\n", + " 9,\n", + " 10,\n", + " 11,\n", + " 12,\n", + " 13,\n", + " 14,\n", + " 15,\n", + " 16,\n", + " 17\n", + " ],\n", + " \"conformers\": [\n", + " {\n", + " \"x\": [\n", + " -1.0575,\n", + " -3.3191,\n", + " 0.4475,\n", + " 0.2469,\n", + " 1.7547,\n", + " -0.711,\n", + " 1.3138,\n", + " 2.8349,\n", + " 2.6145,\n", + " -1.9433,\n", + " -2.1815,\n", + " 1.9479,\n", + " -0.5589,\n", + " 1.1412,\n", + " 3.8507,\n", + " 3.4587,\n", + " -2.8129\n", + " ],\n", + " \"y\": [\n", + " 1.1268,\n", + " 0.7644,\n", + " -0.7862,\n", + " 0.5916,\n", + " -1.278,\n", + " -1.663,\n", + " 1.4878,\n", + " -0.3906,\n", + " 0.9888,\n", + " -1.1484,\n", + " 0.307,\n", + " -2.3478,\n", + " -2.7366,\n", + " 2.5596,\n", + " -0.7758,\n", + " 1.6723,\n", + " -1.7966\n", + " ],\n", + " \"z\": [\n", + " 0.0004,\n", + " -0.0007,\n", + " -0.0001,\n", + " 0.0002,\n", + " -0.0004,\n", + " 0.0002,\n", + " 0.0001,\n", + " -0.0002,\n", + " 0,\n", + " 0.0004,\n", + " -0.0001,\n", + " -0.0005,\n", + " 0.0004,\n", + " 0.0003,\n", + " -0.0003,\n", + " 0,\n", + " 0.0006\n", + " ],\n", + " \"data\": [\n", + " {\n", + " \"urn\": {\n", + " \"label\": \"Conformer\",\n", + " \"name\": \"ID\",\n", + " \"datatype\": \"uint64\",\n", + " \"version\": \"2.1\",\n", + " \"software\": \"PubChem\",\n", + " \"source\": \"ncbi.nlm.nih.gov\",\n", + " \"release\": \"2009.12.11\"\n", + " },\n", + " \"value\": {\n", + " \"sval\": \"0000014300000001\"\n", + " }\n", + " },\n", + " {\n", + " \"urn\": {\n", + " \"label\": \"Energy\",\n", + " \"name\": \"MMFF94 NoEstat\",\n", + " \"datatype\": \"double\",\n", + " \"version\": \"1.6.0\",\n", + " \"software\": \"Szybki\",\n", + " \"source\": \"openeye.com\",\n", + " \"release\": \"2012.01.18\"\n", + " },\n", + " \"value\": {\n", + " \"fval\": 34.5205\n", + " }\n", + " },\n", + " {\n", + " \"urn\": {\n", + " \"label\": \"Feature\",\n", + " \"name\": \"Self Overlap\",\n", + " \"datatype\": \"double\",\n", + " \"version\": \"2.1\",\n", + " \"software\": \"PubChem\",\n", + " \"source\": \"ncbi.nlm.nih.gov\",\n", + " \"release\": \"2012.01.18\"\n", + " },\n", + " \"value\": {\n", + " \"fval\": 15.25\n", + " }\n", + " },\n", + " {\n", + " \"urn\": {\n", + " \"label\": \"Fingerprint\",\n", + " \"name\": \"Shape\",\n", + " \"datatype\": \"stringlist\",\n", + " \"version\": \"2.1\",\n", + " \"software\": \"PubChem\",\n", + " \"source\": \"ncbi.nlm.nih.gov\",\n", + " \"release\": \"2012.11.26\"\n", + " },\n", + " \"value\": {\n", + " \"slist\": [\n", + " \"12524768 44 18340210699946065110\",\n", + " \"12897270 3 18411419539800426348\",\n", + " \"13380535 21 18337407022599262318\",\n", + " \"13380535 76 18411133649465823814\",\n", + " \"14325111 11 18410575110543827873\",\n", + " \"15775835 57 18408328795355900444\",\n", + " \"16945 1 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\"software\": \"OEShape\",\n", + " \"source\": \"openeye.com\",\n", + " \"release\": \"2012.01.18\"\n", + " },\n", + " \"value\": {\n", + " \"fvec\": [\n", + " 214.64,\n", + " 4.2,\n", + " 1.69,\n", + " 0.6,\n", + " 0.76,\n", + " 0.17,\n", + " 0,\n", + " -0.7,\n", + " 0,\n", + " -0.05,\n", + " 0,\n", + " -0.04,\n", + " 0.02,\n", + " 0\n", + " ]\n", + " }\n", + " },\n", + " {\n", + " \"urn\": {\n", + " \"label\": \"Shape\",\n", + " \"name\": \"Self Overlap\",\n", + " \"datatype\": \"double\",\n", + " \"version\": \"2.1\",\n", + " \"software\": \"PubChem\",\n", + " \"source\": \"ncbi.nlm.nih.gov\",\n", + " \"release\": \"2012.01.18\"\n", + " },\n", + " \"value\": {\n", + " \"fval\": 468.748\n", + " }\n", + " },\n", + " {\n", + " \"urn\": {\n", + " \"label\": \"Shape\",\n", + " \"name\": \"Volume\",\n", + " \"datatype\": \"double\",\n", + " \"version\": \"1.8.1\",\n", + " \"software\": \"OEShape\",\n", + " \"source\": \"openeye.com\",\n", + " \"release\": \"2012.01.18\"\n", + " },\n", + " \"value\": {\n", + " \"fval\": 116.3\n", + " }\n", + " }\n", + " ]\n", + " }\n", + " ],\n", + " \"data\": [\n", + " {\n", + " \"urn\": {\n", + " \"label\": \"Conformer\",\n", + " \"name\": \"RMSD\",\n", + " \"datatype\": \"double\",\n", + " \"release\": \"2009.12.11\"\n", + " },\n", + " \"value\": {\n", + " \"fval\": 0.4\n", + " }\n", + " },\n", + " {\n", + " \"urn\": {\n", + " \"label\": \"Diverse Conformer\",\n", + " \"name\": \"ID List\",\n", + " \"datatype\": \"uintvec\",\n", + " \"release\": \"2010.05.05\"\n", + " },\n", + " \"value\": {\n", + " \"ivec\": [\n", + " 1\n", + " ]\n", + " }\n", + " }\n", + " ]\n", + " }\n", + " ],\n", + " \"props\": [\n", + " {\n", + " \"urn\": {\n", + " \"label\": \"Charge\",\n", + " \"name\": \"MMFF94 Partial\",\n", + " \"datatype\": \"stringlist\",\n", + " \"version\": \"1.7.6\",\n", + " \"software\": \"OEChem\",\n", + " \"source\": \"openeye.com\",\n", + " \"release\": \"2012.05.21\"\n", + " },\n", + " \"value\": {\n", + " \"slist\": [\n", + " \"17\",\n", + " \"1 -0.23\",\n", + " \"10 -0.14\",\n", + " \"11 0.71\",\n", + " \"12 0.15\",\n", + " \"13 0.15\",\n", + " \"14 0.15\",\n", + " \"15 0.15\",\n", + " \"16 0.15\",\n", + " \"17 0.15\",\n", + " \"2 -0.57\",\n", + " \"3 0.03\",\n", + " \"4 0.08\",\n", + " \"5 -0.15\",\n", + " \"6 -0.18\",\n", + " \"7 -0.15\",\n", + " \"8 -0.15\",\n", + " \"9 -0.15\"\n", + " ]\n", + " }\n", + " },\n", + " {\n", + " \"urn\": {\n", + " \"label\": \"Count\",\n", + " \"name\": \"Effective Rotor\",\n", + " \"datatype\": \"double\",\n", + " \"version\": \"1.7.6\",\n", + " \"software\": \"OEChem\",\n", + " \"source\": \"ncbi.nlm.nih.gov\",\n", + " \"release\": \"2012.01.18\"\n", + " },\n", + " \"value\": {\n", + " \"fval\": 0\n", + " }\n", + " },\n", + " {\n", + " \"urn\": {\n", + " \"label\": \"Features\",\n", + " \"name\": \"Pharmacophore\",\n", + " \"datatype\": \"stringlist\",\n", + " \"parameters\": \"ImplicitMillsDean merged\",\n", + " \"version\": \"1.8.1\",\n", + " \"software\": \"OEShape\",\n", + " \"source\": \"openeye.com\",\n", + " \"release\": \"2012.05.21\"\n", + " },\n", + " \"value\": {\n", + " \"slist\": [\n", + " \"3\",\n", + " \"1 2 acceptor\",\n", + " \"6 1 3 4 6 10 11 rings\",\n", + " \"6 3 4 5 7 8 9 rings\"\n", + " ]\n", + " }\n", + " }\n", + " ],\n", + " \"count\": {\n", + " \"heavy_atom\": 11,\n", + " \"atom_chiral\": 0,\n", + " \"atom_chiral_def\": 0,\n", + " \"atom_chiral_undef\": 0,\n", + " \"bond_chiral\": 0,\n", + " \"bond_chiral_def\": 0,\n", + " \"bond_chiral_undef\": 0,\n", + " \"isotope_atom\": 0,\n", + " \"covalent_unit\": 1,\n", + " \"tautomers\": 1\n", + " }\n", + " }\n", + " ]\n", + "}\n", + "\n" + ] + } + ], + "prompt_number": 6 + }, + { + "cell_type": "code", + "collapsed": false, + "input": [ + "print(pubchempy.request('CCN(C1=N/C(=C/2\\SC(=NC2=N)N(CC)CC)/C(=N/Nc2ccc(cc2)S(=O)(=O)C(F)(F)F)/S1)CC', 'smiles').decode())" + ], + "language": "python", + "metadata": {}, + "outputs": [ + { + "output_type": "stream", + "stream": "stdout", + "text": [ + "{\n", + " \"PC_Compounds\": [\n", + " {\n", + " \"id\": {\n", + " },\n", + " \"atoms\": {\n", + " \"aid\": [\n", + " 1,\n", + " 2,\n", + " 3,\n", + " 4,\n", + " 5,\n", + " 6,\n", + " 7,\n", + " 8,\n", + " 9,\n", + " 10,\n", + " 11,\n", + " 12,\n", + " 13,\n", + " 14,\n", + " 15,\n", + " 16,\n", + " 17,\n", + " 18,\n", + " 19,\n", + " 20,\n", + " 21,\n", + " 22,\n", + " 23,\n", + " 24,\n", + " 25,\n", + " 26,\n", + " 27,\n", + " 28,\n", + " 29,\n", + " 30,\n", + " 31,\n", + " 32,\n", + " 33,\n", + " 34,\n", + " 35,\n", + " 36,\n", + " 37,\n", + " 38,\n", + " 39,\n", + " 40,\n", + " 41,\n", + " 42,\n", + " 43,\n", + " 44,\n", + " 45,\n", + " 46,\n", + " 47,\n", + " 48,\n", + " 49,\n", + " 50,\n", + " 51,\n", + " 52,\n", + " 53,\n", + " 54,\n", + " 55,\n", + " 56,\n", + " 57,\n", + " 58,\n", + " 59,\n", + " 60,\n", + " 61,\n", + " 62\n", + " ],\n", + " \"element\": [\n", + " \"s\",\n", + " \"s\",\n", + " \"s\",\n", + " \"f\",\n", + " \"f\",\n", + " \"f\",\n", + " \"o\",\n", + " \"o\",\n", + " \"n\",\n", + " \"n\",\n", + " \"n\",\n", + " \"n\",\n", + " \"n\",\n", + " \"n\",\n", + " \"n\",\n", + " \"c\",\n", + " \"c\",\n", + " \"c\",\n", + " \"c\",\n", + " \"c\",\n", + " \"c\",\n", + " \"c\",\n", + " \"c\",\n", + " \"c\",\n", + " \"c\",\n", + " \"c\",\n", + " \"c\",\n", + " \"c\",\n", + " \"c\",\n", + " \"c\",\n", + " \"c\",\n", + " \"c\",\n", + " \"c\",\n", + " \"c\",\n", + " \"c\",\n", + " \"c\",\n", + " \"h\",\n", + " \"h\",\n", + " \"h\",\n", + " \"h\",\n", + " \"h\",\n", + " \"h\",\n", + " \"h\",\n", + " \"h\",\n", + " \"h\",\n", + " \"h\",\n", + " \"h\",\n", + " \"h\",\n", + " \"h\",\n", + " \"h\",\n", + " \"h\",\n", + " \"h\",\n", + " \"h\",\n", + " \"h\",\n", + " \"h\",\n", + " \"h\",\n", + " \"h\",\n", + " \"h\",\n", + " \"h\",\n", + " \"h\",\n", + " \"h\",\n", + " \"h\"\n", + " ]\n", + " },\n", + " \"bonds\": {\n", + " \"aid1\": [\n", + " 1,\n", + " 1,\n", + " 2,\n", + " 2,\n", + " 3,\n", + " 3,\n", + " 3,\n", + " 3,\n", + " 4,\n", + " 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\"parity\": \"same\",\n", + " \"type\": \"planar\"\n", + " }\n", + " },\n", + " {\n", + " \"planar\": {\n", + " \"left\": 19,\n", + " \"ltop\": 11,\n", + " \"lbottom\": 24,\n", + " \"right\": 23,\n", + " \"rtop\": 1,\n", + " \"rbottom\": 25,\n", + " \"parity\": \"same\",\n", + " \"type\": \"planar\"\n", + " }\n", + " }\n", + " ],\n", + " \"coords\": [\n", + " {\n", + " \"type\": [\n", + " \"twod\",\n", + " \"computed\",\n", + " \"units-unknown\"\n", + " ],\n", + " \"aid\": [\n", + " 1,\n", + " 2,\n", + " 3,\n", + " 4,\n", + " 5,\n", + " 6,\n", + " 7,\n", + " 8,\n", + " 9,\n", + " 10,\n", + " 11,\n", + " 12,\n", + " 13,\n", + " 14,\n", + " 15,\n", + " 16,\n", + " 17,\n", + " 18,\n", + " 19,\n", + " 20,\n", + " 21,\n", + " 22,\n", + " 23,\n", + " 24,\n", + " 25,\n", + " 26,\n", + " 27,\n", + " 28,\n", + " 29,\n", + " 30,\n", + " 31,\n", + " 32,\n", + " 33,\n", + " 34,\n", + " 35,\n", + " 36,\n", + " 37,\n", + " 38,\n", + " 39,\n", + " 40,\n", + " 41,\n", + " 42,\n", + " 43,\n", + " 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2.8997,\n", + " 1.4984,\n", + " 1.6356,\n", + " 2.5016,\n", + " 3.0368,\n", + " 3.9028,\n", + " 10.5019,\n", + " 11.2831,\n", + " 10.885,\n", + " 9.9666,\n", + " 10.7479,\n", + " 10.3498,\n", + " 6.073,\n", + " 4.1332,\n", + " 6.9391,\n", + " 4.1332,\n", + " 6.9391,\n", + " 7.7625\n", + " ],\n", + " \"y\": [\n", + " -2.5813,\n", + " -2.3026,\n", + " 3.7852,\n", + " 5.7852,\n", + " 4.7852,\n", + " 4.7852,\n", + " 3.7852,\n", + " 3.7852,\n", + " -4.0626,\n", + " -2.3026,\n", + " -3.2536,\n", + " -1.0425,\n", + " -0.7148,\n", + " -0.2148,\n", + " -0.129,\n", + " -3.2536,\n", + " -3.9581,\n", + " -4.9762,\n", + " -2.3026,\n", + " -3.2807,\n", + " -1.6334,\n", + " -1.9936,\n", + " -1.9936,\n", + " -1.7148,\n", + " -1.0425,\n", + " -4.7671,\n", + " -5.7852,\n", + " -3.5897,\n", + " -1.9425,\n", + " 2.7852,\n", + " 0.7852,\n", + " 2.2852,\n", + " 2.2852,\n", + " 1.2852,\n", + " 1.2852,\n", + " 4.7852,\n", + " -3.3621,\n", + " -3.6863,\n", + " -5.4222,\n", + " -4.6295,\n", + " -3.3024,\n", + " -3.8947,\n", + " -1.086,\n", + " -1.2517,\n", + " -5.4208,\n", + " -4.4027,\n", + " -5.2687,\n", + " -5.1316,\n", + " -6.2868,\n", + " -6.1496,\n", + " -2.5321,\n", + " -2.134,\n", + " -1.3528,\n", + " -4.1794,\n", + " -3.7813,\n", + " -3.0001,\n", + " 0.0952,\n", + " 2.5952,\n", + " 2.5952,\n", + " 0.9752,\n", + " 0.9752,\n", + " -0.0641\n", + " ],\n", + " \"style\": {\n", + " \"annotation\": [\n", + " \"aromatic\",\n", + " \"aromatic\",\n", + " \"aromatic\",\n", + " \"aromatic\",\n", + " \"aromatic\",\n", + " \"aromatic\"\n", + " ],\n", + " \"aid1\": [\n", + " 30,\n", + " 30,\n", + " 31,\n", + " 31,\n", + " 32,\n", + " 33\n", + " ],\n", + " \"aid2\": [\n", + " 32,\n", + " 33,\n", + " 34,\n", + " 35,\n", + " 34,\n", + " 35\n", + " ]\n", + " }\n", + " }\n", + " ]\n", + " }\n", + " ],\n", + " \"props\": [\n", + " {\n", + " \"urn\": {\n", + " \"label\": \"SMILES\",\n", + " \"name\": \"Isomeric\",\n", + " \"datatype\": \"string\",\n", + " \"version\": \"1.9.0\",\n", + " \"software\": \"OEChem\",\n", + " \"source\": \"openeye.com\",\n", + " \"release\": \"2012.11.26\"\n", + " },\n", + " \"value\": {\n", + " \"sval\": \"CCN(CC)C1=N/C(=C\\\\2/C(=N)N=C(S2)N(CC)CC)/C(=N\\\\NC3=CC=C(C=C3)S(=O)(=O)C(F)(F)F)/S1\"\n", + " }\n", + " },\n", + " {\n", + " \"urn\": {\n", + " \"label\": \"InChI\",\n", + " \"name\": \"Standard\",\n", + " \"datatype\": \"string\",\n", + " \"version\": \"1.0.4\",\n", + " \"software\": \"InChI\",\n", + " \"source\": \"iupac.org\",\n", + " \"release\": \"2012.11.26\"\n", + " },\n", + " \"value\": {\n", + " \"sval\": \"InChI=1S/C21H26F3N7O2S3/c1-5-30(6-2)19-26-15(16-17(25)27-20(34-16)31(7-3)8-4)18(35-19)29-28-13-9-11-14(12-10-13)36(32,33)21(22,23)24/h9-12,25,28H,5-8H2,1-4H3/b16-15-,25-17?,29-18+\"\n", + " }\n", + " }\n", + " ]\n", + " }\n", + " ]\n", + "}\n", + "\n" + ] + } + ], + "prompt_number": 7 + }, + { + "cell_type": "code", + "collapsed": false, + "input": [ + "print(pubchempy.request('DTP/NCI', 'sourceid', 'substance', '747285', 'SDF').decode())" + ], + "language": "python", + "metadata": {}, + "outputs": [ + { + "output_type": "stream", + "stream": "stdout", + "text": [ + "131408108\n", + " -OEChem-03301406422D\n", + "\n", + " 27 29 0 0 0 0 0 0 0999 V2000\n", + " -7.2452 -9.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n", + " -4.6471 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n", + " -4.6471 -9.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n", + " -2.0490 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n", + " -0.7500 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n", + " -3.3481 -6.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n", + " -8.5442 -6.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n", + " -5.9461 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n", + " -5.9461 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n", + " -4.6471 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n", + " -3.3481 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n", + " -4.6471 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n", + " -7.2452 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n", + " -7.2452 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n", + " -8.5442 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n", + " -2.0490 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n", + " -9.8433 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n", + " -2.0490 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n", + " -11.1423 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n", + " -9.8433 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n", + " -8.5442 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n", + " -12.4413 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n", + " -11.1423 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n", + " -3.3481 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n", + " -12.4413 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n", + " -9.8433 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n", + " -3.3481 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n", + " 1 13 1 0 0 0 0\n", + " 1 21 1 0 0 0 0\n", + " 2 10 1 0 0 0 0\n", + " 3 12 2 0 0 0 0\n", + " 4 16 1 0 0 0 0\n", + " 4 24 1 0 0 0 0\n", + " 5 16 2 0 0 0 0\n", + " 6 11 1 0 0 0 0\n", + " 6 12 1 0 0 0 0\n", + " 6 18 1 0 0 0 0\n", + " 7 13 1 0 0 0 0\n", + " 7 15 2 0 0 0 0\n", + " 8 9 1 0 0 0 0\n", + " 8 12 1 0 0 0 0\n", + " 8 13 2 0 0 0 0\n", + " 9 10 1 0 0 0 0\n", + " 9 14 2 0 0 0 0\n", + " 10 11 2 0 0 0 0\n", + " 11 16 1 0 0 0 0\n", + " 14 15 1 0 0 0 0\n", + " 15 17 1 0 0 0 0\n", + " 17 19 2 0 0 0 0\n", + " 17 20 1 0 0 0 0\n", + " 19 22 1 0 0 0 0\n", + " 20 23 2 0 0 0 0\n", + " 21 26 1 0 0 0 0\n", + " 22 25 2 0 0 0 0\n", + " 23 25 1 0 0 0 0\n", + " 24 27 1 0 0 0 0\n", + "M END\n", + "> \n", + "0\n", + "\n", + "> \n", + "0\n", + "\n", + "> \n", + "131408108\n", + "\n", + "> \n", + "1\n", + "\n", + "> \n", + "DTP/NCI\n", + "\n", + "> \n", + "747285\n", + "\n", + "> \n", + "DTP/NCI DIS cdk 1.4.4. Release-October 2011.\n", + "Structure Evaluation:Consistent with Molecular Formula.\n", + "Deposition record created from database Chemistry on host DrZZLaptop on Oct 30, 2011\n", + "\n", + "> \n", + "8-Ethoxy-4-hydroxy-2-methyl-1-oxo-6-phenyl-1,7]naphthyridine-3-carboxylic acid ethyl ester\n", + "NSC-747285\n", + "NSC747285\n", + "\n", + "> \n", + "747285\n", + "\n", + "> \n", + "http://dtp.nci.nih.gov/\n", + "\n", + "> \n", + "http://dtp.nci.nih.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=747285\n", + "\n", + "> \n", + "54732452 1\n", + "\n", + "> \n", + "1\n", + "3\n", + "\n", + "$$$$\n", + "\n" + ] + } + ], + "prompt_number": 8 + }, + { + "cell_type": "code", + "collapsed": false, + "input": [ + "Image(pubchempy.request('coumarin', 'name', output='PNG', image_size='200x200'))" + ], + "language": "python", + "metadata": {}, + "outputs": [ + { + "metadata": {}, + "output_type": "pyout", + "png": 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+ "prompt_number": 9, + "text": [ + "" + ] + } + ], + "prompt_number": 9 + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "---" + ] + }, + { + "cell_type": "heading", + "level": 1, + "metadata": {}, + "source": [ + "Test Listkeys" + ] + }, + { + "cell_type": "code", + "collapsed": false, + "input": [ + "print(pubchempy.get('CC', 'smiles', operation='cids', searchtype='superstructure').decode())" + ], + "language": "python", + "metadata": {}, + "outputs": [ + { + "output_type": "stream", + "stream": "stdout", + "text": [ + "{\n", + " \"IdentifierList\": {\n", + " \"CID\": [\n", + " 297,\n", + " 881,\n", + " 6324,\n", + " 12669,\n", + " 26873,\n", + " 105026,\n", + " 114789,\n", + " 123070,\n", + " 123138,\n", + " 123164,\n", + " 137127,\n", + " 137287,\n", + " 137438,\n", + " 138525,\n", + " 141449,\n", + " 177708,\n", + " 644094,\n", + " 3034819,\n", + " 3421618,\n", + " 4266598,\n", + " 5462310,\n", + " 5465095,\n", + " 6914124,\n", + " 6914131,\n", + " 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\"LexiChem\",\n", + " \"source\": \"openeye.com\",\n", + " \"release\": \"2011.09.13\"\n", + " },\n", + " \"value\": {\n", + " \"sval\": \"N-butylcyclohexanamine\"\n", + " }\n", + " },\n", + " {\n", + " \"urn\": {\n", + " \"label\": \"IUPAC Name\",\n", + " \"name\": \"CAS-like Style\",\n", + " \"datatype\": \"string\",\n", + " \"version\": \"2.0.2\",\n", + " \"software\": \"LexiChem\",\n", + " \"source\": \"openeye.com\",\n", + " \"release\": \"2011.09.13\"\n", + " },\n", + " \"value\": {\n", + " \"sval\": \"N-butylcyclohexanamine\"\n", + " }\n", + " },\n", + " {\n", + " \"urn\": {\n", + " \"label\": \"IUPAC Name\",\n", + " \"name\": \"Preferred\",\n", + " \"datatype\": \"string\",\n", + " \"version\": \"2.0.2\",\n", + " \"software\": \"LexiChem\",\n", + " \"source\": \"openeye.com\",\n", + " \"release\": \"2011.09.13\"\n", + " },\n", + " \"value\": {\n", + " \"sval\": \"N-butylcyclohexanamine\"\n", + " }\n", + " },\n", + " {\n", + " \"urn\": {\n", + " \"label\": \"IUPAC Name\",\n", + " \"name\": \"Systematic\",\n", + " \"datatype\": \"string\",\n", + " \"version\": \"2.0.2\",\n", + " \"software\": \"LexiChem\",\n", + " \"source\": \"openeye.com\",\n", + " \"release\": \"2011.09.13\"\n", + " },\n", + " \"value\": {\n", + " \"sval\": \"N-butylcyclohexanamine\"\n", + " }\n", + " },\n", + " {\n", + " \"urn\": {\n", + " \"label\": \"IUPAC Name\",\n", + " \"name\": \"Traditional\",\n", + " \"datatype\": \"string\",\n", + " \"version\": \"2.0.2\",\n", + " \"software\": \"LexiChem\",\n", + " \"source\": \"openeye.com\",\n", + " \"release\": \"2011.09.13\"\n", + " },\n", + " \"value\": {\n", + " \"sval\": \"butyl(cyclohexyl)amine\"\n", + " }\n", + " },\n", + " {\n", + " \"urn\": {\n", + " \"label\": \"InChI\",\n", + " \"name\": \"Standard\",\n", + " \"datatype\": \"string\",\n", + " \"version\": \"1.0.3\",\n", + " \"software\": \"InChI\",\n", + " \"source\": \"nist.gov\",\n", + " \"release\": \"2011.09.13\"\n", + " },\n", + " \"value\": {\n", + " \"sval\": \"InChI=1S/C10H21N/c1-2-3-9-11-10-7-5-4-6-8-10/h10-11H,2-9H2,1H3\"\n", + " }\n", + " },\n", + " {\n", + " \"urn\": {\n", + " \"label\": \"InChIKey\",\n", + " \"name\": \"Standard\",\n", + " \"datatype\": \"string\",\n", + " \"version\": \"1.0.3\",\n", + " \"software\": \"InChI\",\n", + " \"source\": \"nist.gov\",\n", + " \"release\": \"2011.09.13\"\n", + " },\n", + " \"value\": {\n", + " \"sval\": \"VXXLEXCQCSPKFI-UHFFFAOYSA-N\"\n", + " }\n", + " },\n", + " {\n", + " \"urn\": {\n", + " \"label\": \"Log P\",\n", + " \"name\": \"XLogP3-AA\",\n", + " \"datatype\": \"double\",\n", + " \"version\": \"3.0\",\n", + " \"source\": \"sioc-ccbg.ac.cn\",\n", + " \"release\": \"2011.09.13\"\n", + " },\n", + " \"value\": {\n", + " \"fval\": 2.9\n", + " }\n", + " },\n", + " {\n", + " \"urn\": {\n", + " \"label\": \"Mass\",\n", + " \"name\": \"Exact\",\n", + " \"datatype\": \"double\",\n", + " \"version\": \"2.1\",\n", + " \"software\": \"PubChem\",\n", + " \"source\": \"ncbi.nlm.nih.gov\",\n", + " \"release\": \"2011.09.13\"\n", + " },\n", + " \"value\": {\n", + " \"fval\": 155.1674\n", + " }\n", + " },\n", + " {\n", + " \"urn\": {\n", + " \"label\": \"Molecular Formula\",\n", + " \"datatype\": \"string\",\n", + " \"version\": \"2.1\",\n", + " \"software\": \"PubChem\",\n", + " \"source\": \"ncbi.nlm.nih.gov\",\n", + " \"release\": \"2011.09.13\"\n", + " },\n", + " \"value\": {\n", + " \"sval\": \"C10H21N\"\n", + " }\n", + " },\n", + " {\n", + " \"urn\": {\n", + " \"label\": \"Molecular Weight\",\n", + " \"datatype\": \"double\",\n", + " \"version\": \"2.1\",\n", + " \"software\": \"PubChem\",\n", + " \"source\": \"ncbi.nlm.nih.gov\",\n", + " \"release\": \"2011.09.13\"\n", + " },\n", + " \"value\": {\n", + " \"fval\": 155.28044\n", + " }\n", + " },\n", + " {\n", + " \"urn\": {\n", + " \"label\": \"SMILES\",\n", + " \"name\": \"Canonical\",\n", + " \"datatype\": \"string\",\n", + " \"version\": \"1.7.4\",\n", + " \"software\": \"OEChem\",\n", + " \"source\": \"openeye.com\",\n", + " \"release\": \"2011.09.13\"\n", + " },\n", + " \"value\": {\n", + " \"sval\": \"CCCCNC1CCCCC1\"\n", + " }\n", + " },\n", + " {\n", + " \"urn\": {\n", + " \"label\": \"SMILES\",\n", + " \"name\": \"Isomeric\",\n", + " \"datatype\": \"string\",\n", + " \"version\": \"1.7.4\",\n", + " \"software\": \"OEChem\",\n", + " \"source\": \"openeye.com\",\n", + " \"release\": \"2011.09.13\"\n", + " },\n", + " \"value\": {\n", + " \"sval\": \"CCCCNC1CCCCC1\"\n", + " }\n", + " },\n", + " {\n", + " \"urn\": {\n", + " \"label\": \"Topological\",\n", + " \"name\": \"Polar Surface Area\",\n", + " \"datatype\": \"double\",\n", + " \"implementation\": \"E_TPSA\",\n", + " \"version\": \"3.384\",\n", + " \"software\": \"Cactvs\",\n", + " \"source\": \"xemistry.com\",\n", + " \"release\": \"2011.09.13\"\n", + " },\n", + " \"value\": {\n", + " \"fval\": 12\n", + " }\n", + " },\n", + " {\n", + " \"urn\": {\n", + " \"label\": \"Weight\",\n", + " \"name\": \"MonoIsotopic\",\n", + " \"datatype\": \"double\",\n", + " \"version\": \"2.1\",\n", + " \"software\": \"PubChem\",\n", + " \"source\": \"ncbi.nlm.nih.gov\",\n", + " \"release\": \"2011.09.13\"\n", + " },\n", + " \"value\": {\n", + " \"fval\": 155.1674\n", + " }\n", + " }\n", + " ],\n", + " \"count\": {\n", + " \"heavy_atom\": 11,\n", + " \"atom_chiral\": 0,\n", + " \"atom_chiral_def\": 0,\n", + " \"atom_chiral_undef\": 0,\n", + " \"bond_chiral\": 0,\n", + " \"bond_chiral_def\": 0,\n", + " \"bond_chiral_undef\": 0,\n", + " \"isotope_atom\": 0,\n", + " \"covalent_unit\": 1,\n", + " \"tautomers\": 1\n", + " }\n", + " }\n", + " ]\n", + "}\n", + "\n" + ] + } + ], + "prompt_number": 11 + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "---" + ] + }, + { + "cell_type": "heading", + "level": 1, + "metadata": {}, + "source": [ + "Test Properties" + ] + }, + { + "cell_type": "code", + "collapsed": false, + "input": [ + "pubchempy.get_properties('IsomericSMILES', rucomplex, 'name')" + ], + "language": "python", + "metadata": {}, + "outputs": [ + { + "metadata": {}, + "output_type": "pyout", + "prompt_number": 12, + "text": [ + "[{'CID': 146725,\n", + " 'IsomericSMILES': 'C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1.C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1.C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1.[Ru]'},\n", + " {'CID': 9548754,\n", + " 'IsomericSMILES': 'C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1.C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1.C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1.[Ru+2]'}]" + ] + } + ], + "prompt_number": 12 + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "---" + ] + }, + { + "cell_type": "heading", + "level": 1, + "metadata": {}, + "source": [ + "Test Synonyms" + ] + }, + { + "cell_type": "code", + "collapsed": false, + "input": [ + "pubchempy.get_synonyms(phenanthrolinesmiles, 'smiles')" + ], + "language": "python", + "metadata": {}, + "outputs": [ + { + "metadata": {}, + "output_type": "pyout", + "prompt_number": 13, + "text": [ + "[{'CID': 1318,\n", + " 'Synonym': ['1,10-phenanthroline',\n", + " 'o-phenanthroline',\n", + " '66-71-7',\n", + " '4,5-diazaphenanthrene',\n", + " '1,10-o-phenanthroline',\n", + " '2-phenanthroline',\n", + " 'orthophenanthroline',\n", + " 'beta-phenanthroline',\n", + " '1,10-Phenanthroline monohydrate',\n", + " 'phen',\n", + " '.beta.-Phenanthroline',\n", + " 'CHEBI:44975',\n", + " '[1,10]phenanthroline',\n", + " '1,10-Fenanthrolin [Czech]',\n", + " '1,10-Phenanthroline anhydrous',\n", + " 'CCRIS 4855',\n", + " 'NSC 4265',\n", + " 'EINECS 200-629-2',\n", + " 'NSC 203545',\n", + " 'NSC4265',\n", + " 'DSSTox_CID_5857',\n", + " 'pyridino[3,2-h]quinoline',\n", + " 'DSSTox_RID_77950',\n", + " 'DSSTox_GSID_25857',\n", + " 'AA-860/25004133',\n", + " '3829-86-5',\n", + " 'MLS002701886',\n", + " 'CAS-66-71-7',\n", + " 'PHN',\n", + " 'SMR000058190',\n", + " 'copper phenanthroline',\n", + " 'NSC-4265',\n", + " 'O-PHE',\n", + " '(OP)2Cu(I)',\n", + " 'Activ-8',\n", + " '1,10-Fenanthroline',\n", + " 'ACMC-209nwd',\n", + " 'SureCN8312',\n", + " 'AC1Q2ARN',\n", + " 'Lopac-P-9375',\n", + " 'AC1L1B7N',\n", + " 'NCIStruc1_000192',\n", + " 'NCIStruc2_000199',\n", + " 'Lopac0_000985',\n", + " 'KSC241K8T',\n", + " 'MLS000069797',\n", + " '131377_ALDRICH',\n", + " '33510_RIEDEL',\n", + " 'ARONIS014409',\n", + " 'CHEMBL415879',\n", + " 'P9375_SIAL',\n", + " '77500_FLUKA',\n", + " 'WLN: T B666 CN NNJ',\n", + " 'C12H8N2',\n", + " 'NCI4265',\n", + " 'MolPort-000-884-337',\n", + " '22802-96-6 (hydrochloride)',\n", + " '33510_SIAL',\n", + " 'HMS2234D03',\n", + " 'HMS3263E11',\n", + " '16561-55-0 (zinc salt)',\n", + " '21532-74-1 (monoperchlorate)',\n", + " '320056_SIAL',\n", + " '3829-86-5 (mono-hydrochloride)',\n", + " 'Tox21_201998',\n", + " 'Tox21_303111',\n", + " 'ANW-35243',\n", + " 'CCG-38059',\n", + " 'LS-284',\n", + " 'NCGC00013043',\n", + " 'NSC203545',\n", + " 'SBB089685',\n", + " 'STL069281',\n", + " 'ZINC00164363',\n", + " 'AKOS000281773',\n", + " 'AG-C-82923',\n", + " 'AG-G-51745',\n", + " 'AG-L-66945',\n", + " 'DB02365',\n", + " 'LP00985',\n", + " 'MCULE-2911225521',\n", + " 'NSC-203545',\n", + " 'NCGC00013043-02',\n", + " 'NCGC00013043-03',\n", + " 'NCGC00013043-04',\n", + " 'NCGC00013043-05',\n", + " 'NCGC00013043-06',\n", + " 'NCGC00013043-07',\n", + " 'NCGC00013043-08',\n", + " 'NCGC00013043-09',\n", + " 'NCGC00013043-10',\n", + " 'NCGC00091201-01',\n", + " 'NCGC00091201-02',\n", + " 'NCGC00091201-03',\n", + " 'NCGC00091201-04',\n", + " 'NCGC00257123-01',\n", + " 'NCGC00259547-01',\n", + " 'AC-18353',\n", + " 'AK-27000',\n", + " 'K835',\n", + " 'NCI60_003976',\n", + " 'AB1003025',\n", + " 'TL8004718',\n", + " 'EU-0100985',\n", + " 'FT-0660636',\n", + " 'P0221',\n", + " 'P0879',\n", + " 'P1826',\n", + " 'ST45051101',\n", + " 'C-1044',\n", + " 'C00604',\n", + " 'M-2608',\n", + " 'P 9375',\n", + " 'A835532',\n", + " 'CU-00000000156-1',\n", + " 'I14-1787',\n", + " 'T0400-3749',\n", + " \"1,10-o-Phenanthroline;4,5-Diazaphenanthrene;A'A|Afas-Phenanthroline;phenanthroline;\",\n", + " 'InChI=1/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8']}]" + ] + } + ], + "prompt_number": 13 + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "---" + ] + }, + { + "cell_type": "heading", + "level": 1, + "metadata": {}, + "source": [ + "Test Compounds" + ] + }, + { + "cell_type": "code", + "collapsed": false, + "input": [ + "c = pubchempy.Compound.from_cid(1)\n", + "print(c.cid)\n", + "print(c.record)\n", + "print(c.atoms)\n", + "print(c.bonds)\n", + "print(c.charge)\n", + "print(c.molecular_formula)\n", + "print(c.molecular_weight)\n", + "print(c.canonical_smiles)\n", + "print(c.isomeric_smiles)\n", + "print(c.inchi)\n", + "print(c.inchikey)\n", + "print(c.iupac_name)\n", + "print(c.xlogp)\n", + "print(c.exact_mass)\n", + "print(c.monoisotopic_mass)\n", + "print(c.tpsa)\n", + "print(c.complexity)\n", + "print(c.h_bond_donor_count)\n", + "print(c.h_bond_acceptor_count)\n", + "print(c.rotatable_bond_count)\n", + "print(c.fingerprint)\n", + "print(c.heavy_atom_count)\n", + "print(c.isotope_atom_count)\n", + "print(c.atom_stereo_count)\n", + "print(c.defined_atom_stereo_count)\n", + "print(c.undefined_atom_stereo_count)\n", + "print(c.bond_stereo_count)\n", + "print(c.defined_bond_stereo_count)\n", + "print(c.undefined_bond_stereo_count)\n", + "print(c.covalent_unit_count)\n", + "print(c.coordinate_type)" + ], + "language": "python", + "metadata": {}, + "outputs": [ + { + "output_type": "stream", + "stream": "stdout", + "text": [ + "1\n", + "{'props': [{'urn': {'release': '2011.04.04', 'datatype': 'uint', 'label': 'Compound', 'name': 'Canonicalized'}, 'value': {'ival': 1}}, {'urn': {'release': '2011.09.13', 'datatype': 'double', 'software': 'Cactvs', 'version': '3.384', 'label': 'Compound Complexity', 'source': 'xemistry.com', 'implementation': 'E_COMPLEXITY'}, 'value': {'fval': 214}}, {'urn': {'release': '2011.09.13', 'datatype': 'uint', 'label': 'Count', 'version': '3.384', 'software': 'Cactvs', 'source': 'xemistry.com', 'implementation': 'E_NHACCEPTORS', 'name': 'Hydrogen Bond Acceptor'}, 'value': {'ival': 4}}, {'urn': {'release': '2011.09.13', 'datatype': 'uint', 'label': 'Count', 'version': '3.384', 'software': 'Cactvs', 'source': 'xemistry.com', 'implementation': 'E_NHDONORS', 'name': 'Hydrogen Bond Donor'}, 'value': {'ival': 0}}, {'urn': {'release': '2011.09.13', 'datatype': 'uint', 'label': 'Count', 'version': '3.384', 'software': 'Cactvs', 'source': 'xemistry.com', 'implementation': 'E_NROTBONDS', 'name': 'Rotatable Bond'}, 'value': {'ival': 5}}, {'urn': {'release': '2011.09.13', 'datatype': 'fingerprint', 'label': 'Fingerprint', 'version': '3.384', 'software': 'Cactvs', 'source': 'xemistry.com', 'implementation': 'E_SCREEN', 'parameters': 'extended 2', 'name': 'SubStructure Keys'}, 'value': {'binary': '00000371E0723800000000000000000000000000000000000000000000000000000000000000001E00000000000814E180060208030004000800009008000000000000000000010800000200140080000700000520001000002400000000000000000000000000000000000000000000000000'}}, {'urn': {'release': '2011.09.13', 'datatype': 'string', 'software': 'LexiChem', 'version': '2.0.2', 'label': 'IUPAC Name', 'source': 'openeye.com', 'name': 'Allowed'}, 'value': {'sval': '3-acetoxy-4-(trimethylammonio)butanoate'}}, {'urn': {'release': '2011.09.13', 'datatype': 'string', 'software': 'LexiChem', 'version': '2.0.2', 'label': 'IUPAC Name', 'source': 'openeye.com', 'name': 'CAS-like Style'}, 'value': {'sval': '3-acetyloxy-4-(trimethylammonio)butanoate'}}, {'urn': {'release': '2011.09.13', 'datatype': 'string', 'software': 'LexiChem', 'version': '2.0.2', 'label': 'IUPAC Name', 'source': 'openeye.com', 'name': 'Preferred'}, 'value': {'sval': '3-acetyloxy-4-(trimethylazaniumyl)butanoate'}}, {'urn': {'release': '2011.09.13', 'datatype': 'string', 'software': 'LexiChem', 'version': '2.0.2', 'label': 'IUPAC Name', 'source': 'openeye.com', 'name': 'Systematic'}, 'value': {'sval': '3-acetyloxy-4-(trimethylazaniumyl)butanoate'}}, {'urn': {'release': '2011.09.13', 'datatype': 'string', 'software': 'LexiChem', 'version': '2.0.2', 'label': 'IUPAC Name', 'source': 'openeye.com', 'name': 'Traditional'}, 'value': {'sval': '3-acetoxy-4-(trimethylammonio)butyrate'}}, {'urn': {'release': '2011.09.13', 'datatype': 'string', 'software': 'InChI', 'version': '1.0.3', 'label': 'InChI', 'source': 'nist.gov', 'name': 'Standard'}, 'value': {'sval': 'InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3'}}, {'urn': {'release': '2011.09.13', 'datatype': 'string', 'software': 'InChI', 'version': '1.0.3', 'label': 'InChIKey', 'source': 'nist.gov', 'name': 'Standard'}, 'value': {'sval': 'RDHQFKQIGNGIED-UHFFFAOYSA-N'}}, {'urn': {'release': '2011.09.13', 'datatype': 'double', 'label': 'Log P', 'version': '3.0', 'source': 'sioc-ccbg.ac.cn', 'name': 'XLogP3-AA'}, 'value': {'fval': 0.4}}, {'urn': {'release': '2011.09.13', 'datatype': 'double', 'software': 'PubChem', 'version': '2.1', 'label': 'Mass', 'source': 'ncbi.nlm.nih.gov', 'name': 'Exact'}, 'value': {'fval': 203.115758}}, {'urn': {'release': '2011.09.13', 'datatype': 'string', 'software': 'PubChem', 'version': '2.1', 'label': 'Molecular Formula', 'source': 'ncbi.nlm.nih.gov'}, 'value': {'sval': 'C9H17NO4'}}, {'urn': {'release': '2011.09.13', 'datatype': 'double', 'software': 'PubChem', 'version': '2.1', 'label': 'Molecular Weight', 'source': 'ncbi.nlm.nih.gov'}, 'value': {'fval': 203.23558}}, {'urn': {'release': '2011.09.13', 'datatype': 'string', 'software': 'OEChem', 'version': '1.7.4', 'label': 'SMILES', 'source': 'openeye.com', 'name': 'Canonical'}, 'value': {'sval': 'CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C'}}, {'urn': {'release': '2011.09.13', 'datatype': 'string', 'software': 'OEChem', 'version': '1.7.4', 'label': 'SMILES', 'source': 'openeye.com', 'name': 'Isomeric'}, 'value': {'sval': 'CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C'}}, {'urn': {'release': '2011.09.13', 'datatype': 'double', 'label': 'Topological', 'version': '3.384', 'software': 'Cactvs', 'source': 'xemistry.com', 'implementation': 'E_TPSA', 'name': 'Polar Surface Area'}, 'value': {'fval': 66.4}}, {'urn': {'release': '2011.09.13', 'datatype': 'double', 'software': 'PubChem', 'version': '2.1', 'label': 'Weight', 'source': 'ncbi.nlm.nih.gov', 'name': 'MonoIsotopic'}, 'value': {'fval': 203.115758}}], 'atoms': {'charge': [{'aid': 2, 'value': -1}, {'aid': 5, 'value': 1}], 'aid': [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31], 'element': ['o', 'o', 'o', 'o', 'n', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h']}, 'id': {'id': {'cid': 1}}, 'charge': 0, 'stereo': [{'tetrahedral': {'top': 6, 'type': 'tetrahedral', 'below': 17, 'parity': 'any', 'bottom': 11, 'above': 1, 'center': 7}}], 'count': {'bond_chiral_undef': 0, 'atom_chiral': 1, 'heavy_atom': 14, 'isotope_atom': 0, 'tautomers': 1, 'bond_chiral_def': 0, 'atom_chiral_undef': 1, 'bond_chiral': 0, 'atom_chiral_def': 0, 'covalent_unit': 1}, 'bonds': {'aid1': [1, 1, 2, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 13, 14, 14, 14], 'aid2': [7, 13, 12, 12, 13, 6, 8, 9, 10, 7, 15, 16, 11, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 12, 27, 28, 14, 29, 30, 31], 'order': ['single', 'single', 'single', 'double', 'double', 'single', 'single', 'single', 'single', 'single', 'single', 'single', 'single', 'single', 'single', 'single', 'single', 'single', 'single', 'single', 'single', 'single', 'single', 'single', 'single', 'single', 'single', 'single', 'single', 'single']}, 'coords': [{'aid': [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31], 'conformers': [{'style': {'aid1': [7], 'aid2': [6], 'annotation': ['wavy']}, 'x': [2.866, 2.866, 2, 3.732, 5.4641, 4.5981, 3.732, 6.3301, 5.9641, 4.9641, 3.732, 2.866, 2.866, 2, 4.9966, 4.1996, 3.732, 6.0201, 6.8671, 6.6401, 6.501, 6.2741, 5.4272, 4.4272, 4.6541, 5.501, 3.9441, 4.3426, 2.31, 1.4631, 1.69], 'y': [0.75, -2.25, -0.75, 2.25, 0.25, 0.75, 0.25, -0.25, 1.116, -0.616, -0.75, -1.25, 1.75, 2.25, 1.225, 1.225, 0.87, -0.7869, -0.56, 0.2869, 0.806, 1.653, 1.426, -0.306, -1.153, -0.926, -1.3326, -0.6423, 2.7869, 2.56, 1.7131]}], 'type': ['twod', 'computed', 'units-unknown']}]}\n", + "[{'x': 2.866, 'y': 0.75, 'element': 'o'}, {'x': 2.866, 'y': -2.25, 'element': 'o'}, {'charge': -1, 'x': 2, 'y': -0.75, 'element': 'o'}, {'x': 3.732, 'y': 2.25, 'element': 'o'}, {'x': 5.4641, 'y': 0.25, 'element': 'n'}, {'charge': 1, 'x': 4.5981, 'y': 0.75, 'element': 'c'}, {'x': 3.732, 'y': 0.25, 'element': 'c'}, {'x': 6.3301, 'y': -0.25, 'element': 'c'}, {'x': 5.9641, 'y': 1.116, 'element': 'c'}, {'x': 4.9641, 'y': -0.616, 'element': 'c'}, {'x': 3.732, 'y': -0.75, 'element': 'c'}, {'x': 2.866, 'y': -1.25, 'element': 'c'}, {'x': 2.866, 'y': 1.75, 'element': 'c'}, {'x': 2, 'y': 2.25, 'element': 'c'}, {'x': 4.9966, 'y': 1.225, 'element': 'h'}, {'x': 4.1996, 'y': 1.225, 'element': 'h'}, {'x': 3.732, 'y': 0.87, 'element': 'h'}, {'x': 6.0201, 'y': -0.7869, 'element': 'h'}, {'x': 6.8671, 'y': -0.56, 'element': 'h'}, {'x': 6.6401, 'y': 0.2869, 'element': 'h'}, {'x': 6.501, 'y': 0.806, 'element': 'h'}, {'x': 6.2741, 'y': 1.653, 'element': 'h'}, {'x': 5.4272, 'y': 1.426, 'element': 'h'}, {'x': 4.4272, 'y': -0.306, 'element': 'h'}, {'x': 4.6541, 'y': -1.153, 'element': 'h'}, {'x': 5.501, 'y': -0.926, 'element': 'h'}, {'x': 3.9441, 'y': -1.3326, 'element': 'h'}, {'x': 4.3426, 'y': -0.6423, 'element': 'h'}, {'x': 2.31, 'y': 2.7869, 'element': 'h'}, {'x': 1.4631, 'y': 2.56, 'element': 'h'}, {'x': 1.69, 'y': 1.7131, 'element': 'h'}]\n", + "[{'aid1': 1, 'aid2': 7, 'order': 'single'}, {'aid1': 1, 'aid2': 13, 'order': 'single'}, {'aid1': 2, 'aid2': 12, 'order': 'single'}, {'aid1': 3, 'aid2': 12, 'order': 'double'}, {'aid1': 4, 'aid2': 13, 'order': 'double'}, {'aid1': 5, 'aid2': 6, 'order': 'single'}, {'aid1': 5, 'aid2': 8, 'order': 'single'}, {'aid1': 5, 'aid2': 9, 'order': 'single'}, {'aid1': 5, 'aid2': 10, 'order': 'single'}, {'aid1': 6, 'style': 'wavy', 'aid2': 7, 'order': 'single'}, {'aid1': 6, 'aid2': 15, 'order': 'single'}, {'aid1': 6, 'aid2': 16, 'order': 'single'}, {'aid1': 7, 'aid2': 11, 'order': 'single'}, {'aid1': 7, 'aid2': 17, 'order': 'single'}, {'aid1': 8, 'aid2': 18, 'order': 'single'}, {'aid1': 8, 'aid2': 19, 'order': 'single'}, {'aid1': 8, 'aid2': 20, 'order': 'single'}, {'aid1': 9, 'aid2': 21, 'order': 'single'}, {'aid1': 9, 'aid2': 22, 'order': 'single'}, {'aid1': 9, 'aid2': 23, 'order': 'single'}, {'aid1': 10, 'aid2': 24, 'order': 'single'}, {'aid1': 10, 'aid2': 25, 'order': 'single'}, {'aid1': 10, 'aid2': 26, 'order': 'single'}, {'aid1': 11, 'aid2': 12, 'order': 'single'}, {'aid1': 11, 'aid2': 27, 'order': 'single'}, {'aid1': 11, 'aid2': 28, 'order': 'single'}, {'aid1': 13, 'aid2': 14, 'order': 'single'}, {'aid1': 14, 'aid2': 29, 'order': 'single'}, {'aid1': 14, 'aid2': 30, 'order': 'single'}, {'aid1': 14, 'aid2': 31, 'order': 'single'}]\n", + "0\n", + "C9H17NO4\n", + "203.23558\n", + "CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C\n", + "CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C\n", + "InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3\n", + "RDHQFKQIGNGIED-UHFFFAOYSA-N\n", + "3-acetyloxy-4-(trimethylazaniumyl)butanoate\n", + "0.4\n", + "203.115758\n", + "203.115758\n", + "66.4\n", + "214\n", + "0\n", + "4\n", + "5\n", + "00000371E0723800000000000000000000000000000000000000000000000000000000000000001E00000000000814E180060208030004000800009008000000000000000000010800000200140080000700000520001000002400000000000000000000000000000000000000000000000000\n", + "14\n", + "0\n", + "1\n", + "0\n", + "1\n", + "0\n", + "0\n", + "0\n", + "1\n", + "2d\n" + ] + } + ], + "prompt_number": 14 + }, + { + "cell_type": "code", + "collapsed": false, + "input": [ + "c = pubchempy.Compound.from_cid(1, record_type='3d')\n", + "print(c.volume_3d)\n", + "print(c.multipoles_3d)\n", + "print(c.conformer_rmsd_3d)\n", + "print(c.effective_rotor_count_3d)\n", + "print(c.pharmacophore_features_3d)\n", + "print(c.mmff94_partial_charges_3d)\n", + "print(c.mmff94_energy_3d)\n", + "print(c.conformer_id_3d)\n", + "print(c.shape_selfoverlap_3d)\n", + "print(c.feature_selfoverlap_3d)\n", + "print(c.shape_fingerprint_3d)\n", + "print(c.coordinate_type)" + ], + "language": "python", + "metadata": {}, + "outputs": [ + { + "output_type": "stream", + "stream": "stdout", + "text": [ + "160.7\n", + "[259.66, 4.28, 3.04, 1.21, 1.75, 2.55, 0.16, -3.13, -0.22, -2.18, -0.56, 0.21, 0.17, 0.09]\n", + "0.6\n", + "6\n", + "['5', '1 2 acceptor', '1 3 acceptor', '1 4 acceptor', '1 5 cation', '3 2 3 12 anion']\n", + "['14', '1 -0.43', '10 0.5', '11 -0.11', '12 0.91', '13 0.66', '14 0.06', '2 -0.9', '3 -0.9', '4 -0.57', '5 -1.01', '6 0.5', '7 0.28', '8 0.5', '9 0.5']\n", + "37.801\n", + "0000000100000002\n", + "494.342\n", + "25.427\n", + "['1 1 17907859857256425260', '13132413 78 18339935856441330356', '16945 1 18127404777055172104', '17841504 4 18338806718360982307', '18410436 195 18412821378365737484', '20361792 2 18413103948606886951', '20645477 70 18193836175106948431', '20653091 64 18337681930618404851', '20711985 327 18273495675867710310', '20711985 344 18052533275153547866', '21041028 32 18342473533857807689', '21061003 4 18410298003707379195', '21524375 3 17335906067529293413', '22112679 90 18128282041358100696', '23419403 2 17977062926062270852', '23552423 10 18193564595396549919', '23557571 272 18127697028774774262', '23598294 1 17832149325056171186', '2748010 2 18339911658547624660', '305870 269 17981602981145137625', '31174 14 18192722361058170003', '528862 383 18124596637411617035', '7364860 26 18197783412505576099', '81228 2 18051694343465326048', '81539 233 17831573545929999781']\n", + "3d\n" + ] + } + ], + "prompt_number": 15 + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "---" + ] + }, + { + "cell_type": "heading", + "level": 1, + "metadata": {}, + "source": [ + "Test Cids, Sids and Aids" + ] + }, + { + "cell_type": "code", + "collapsed": false, + "input": [ + "pubchempy.get_cids('Aspirin', 'name', 'substance')" + ], + "language": "python", + "metadata": {}, + "outputs": [ + { + "metadata": {}, + "output_type": "pyout", + "prompt_number": 16, + "text": [ + "[{'CID': [2244], 'SID': 4594},\n", + " {'CID': [2244], 'SID': 87798},\n", + " {'CID': [2244], 'SID': 476106},\n", + " {'CID': [2244], 'SID': 602429},\n", + " {'CID': [2244], 'SID': 840714},\n", + " {'CID': [2244], 'SID': 7978731},\n", + " {'CID': [2244], 'SID': 8149208},\n", + " {'CID': [2244], 'SID': 10396336},\n", + " {'CID': [2244], 'SID': 10524572},\n", + " {'CID': [2244], 'SID': 24278218},\n", + " {'CID': [2244], 'SID': 24714725},\n", + " {'CID': [2244], 'SID': 24890623},\n", + " {'CID': [2244], 'SID': 24890723},\n", + " {'CID': [2244], 'SID': 24891140},\n", + " {'CID': [2244], 'SID': 46505803},\n", + " {'CID': [2244], 'SID': 48413237},\n", + " {'CID': [2244], 'SID': 48415582},\n", + " {'CID': [2244], 'SID': 49846175},\n", + " {'CID': [2244], 'SID': 49854366},\n", + " {'CID': [2244], 'SID': 50796606},\n", + " {'CID': [2244], 'SID': 53788943},\n", + " {'CID': [2244], 'SID': 56312834},\n", + " {'CID': [2244], 'SID': 56313577},\n", + " {'CID': [2244], 'SID': 85083307},\n", + " {'CID': [2244], 'SID': 93166276},\n", + " {'CID': [2244], 'SID': 103164874},\n", + " {'CID': [2244], 'SID': 125334654},\n", + " {'CID': [2244], 'SID': 126524194},\n", + " {'CID': [2244], 'SID': 127261326},\n", + " {'CID': [2244], 'SID': 127261327},\n", + " {'CID': [2244], 'SID': 127261328},\n", + " {'CID': [2244], 'SID': 127261329},\n", + " {'CID': [2244], 'SID': 127261330},\n", + " {'CID': [2244], 'SID': 127261331},\n", + " {'CID': [2244], 'SID': 127261332},\n", + " {'CID': [2244], 'SID': 127261333},\n", + " {'CID': [2244], 'SID': 127261334},\n", + " {'CID': [2244], 'SID': 127261335},\n", + " {'CID': [2244], 'SID': 127261336},\n", + " {'CID': [2244], 'SID': 127261337},\n", + " {'CID': [2244], 'SID': 127261338},\n", + " {'CID': [2244], 'SID': 127261339},\n", + " {'CID': [2244], 'SID': 127261340},\n", + " {'CID': [2244], 'SID': 127261341},\n", + " {'CID': [2244], 'SID': 127261342},\n", + " {'CID': [2244], 'SID': 127261343},\n", + " {'CID': [2244], 'SID': 127261344},\n", + " {'CID': [2244], 'SID': 127261345},\n", + " {'CID': [2244], 'SID': 127261346},\n", + " {'CID': [2244], 'SID': 127261347},\n", + " {'CID': [2244], 'SID': 127261348},\n", + " {'CID': [2244], 'SID': 127261349},\n", + " {'CID': [2244], 'SID': 127261350},\n", + " {'CID': [2244], 'SID': 134338122},\n", + " {'CID': [2244], 'SID': 134971785},\n", + " {'CID': [2244], 'SID': 144074910},\n", + " {'CID': [2244], 'SID': 144203627},\n", + " {'CID': [2244], 'SID': 144209315},\n", + " {'CID': [2244], 'SID': 144210466},\n", + " {'CID': [2244], 'SID': 160964284},\n", + " {'CID': [2244], 'SID': 170465039},\n", + " {'CID': [24847961], 'SID': 50071375},\n", + " {'CID': [24847962], 'SID': 50071376},\n", + " {'CID': [24847963], 'SID': 50071377},\n", + " {'CID': [145904], 'SID': 50071378},\n", + " {'CID': [24847964], 'SID': 50071379},\n", + " {'CID': [24847965], 'SID': 50071380},\n", + " {'CID': [24847966], 'SID': 50071381},\n", + " {'CID': [24847967], 'SID': 50071382},\n", + " {'CID': [23724834], 'SID': 50071383},\n", + " {'CID': [24847968], 'SID': 50071384},\n", + " {'CID': [24847969], 'SID': 50071385},\n", + " {'CID': [24847970], 'SID': 50071386},\n", + " {'CID': [24847971], 'SID': 50071387},\n", + " {'CID': [450661], 'SID': 50796607},\n", + " {'CID': [3434975], 'SID': 57390288}]" + ] + } + ], + "prompt_number": 16 + }, + { + "cell_type": "code", + "collapsed": false, + "input": [ + "pubchempy.get_cids('Aspirin', 'name', 'compound')" + ], + "language": "python", + "metadata": {}, + "outputs": [ + { + "metadata": {}, + "output_type": "pyout", + "prompt_number": 17, + "text": [ + "[2244]" + ] + } + ], + "prompt_number": 17 + }, + { + "cell_type": "code", + "collapsed": false, + "input": [ + "pubchempy.get_sids('Aspirin', 'name', 'substance')" + ], + "language": "python", + "metadata": {}, + "outputs": [ + { + "metadata": {}, + "output_type": "pyout", + "prompt_number": 18, + "text": [ + "[4594,\n", + " 87798,\n", + " 476106,\n", + " 602429,\n", + " 840714,\n", + " 7978731,\n", + " 8149208,\n", + " 10396336,\n", + " 10524572,\n", + " 24278218,\n", + " 24714725,\n", + " 24890623,\n", + " 24890723,\n", + " 24891140,\n", + " 46505803,\n", + " 48413237,\n", + " 48415582,\n", + " 49846175,\n", + " 49854366,\n", + " 50796606,\n", + " 53788943,\n", + " 56312834,\n", + " 56313577,\n", + " 85083307,\n", + " 93166276,\n", + " 103164874,\n", + " 125334654,\n", + " 126524194,\n", + " 127261326,\n", + " 127261327,\n", + " 127261328,\n", + " 127261329,\n", + " 127261330,\n", + " 127261331,\n", + " 127261332,\n", + " 127261333,\n", + " 127261334,\n", + " 127261335,\n", + " 127261336,\n", + " 127261337,\n", + " 127261338,\n", + " 127261339,\n", + " 127261340,\n", + " 127261341,\n", + " 127261342,\n", + " 127261343,\n", + " 127261344,\n", + " 127261345,\n", + " 127261346,\n", + " 127261347,\n", + " 127261348,\n", + " 127261349,\n", + " 127261350,\n", + " 134338122,\n", + " 134971785,\n", + " 144074910,\n", + " 144203627,\n", + " 144209315,\n", + " 144210466,\n", + " 160964284,\n", + " 170465039,\n", + " 50071375,\n", + " 50071376,\n", + " 50071377,\n", + " 50071378,\n", + " 50071379,\n", + " 50071380,\n", + " 50071381,\n", + " 50071382,\n", + " 50071383,\n", + " 50071384,\n", + " 50071385,\n", + " 50071386,\n", + " 50071387,\n", + " 50796607,\n", + " 57390288]" + ] + } + ], + "prompt_number": 18 + }, + { + "cell_type": "code", + "collapsed": false, + "input": [ + "pubchempy.get_aids('Aspirin', 'name', 'substance')" + ], + "language": "python", + "metadata": {}, + "outputs": [ + { + "metadata": {}, + "output_type": "pyout", + "prompt_number": 19, + "text": [ + "[{'SID': 4594},\n", + " {'AID': [1,\n", + " 3,\n", + " 9,\n", + " 15,\n", + " 19,\n", + " 21,\n", + " 23,\n", + " 25,\n", + " 29,\n", + " 31,\n", + " 33,\n", + " 35,\n", + " 37,\n", + " 39,\n", + " 41,\n", + " 43,\n", + " 45,\n", + " 47,\n", + " 49,\n", + " 53,\n", + " 55,\n", + " 59,\n", + " 65,\n", + " 67,\n", + " 71,\n", + " 73,\n", + " 79,\n", + " 81,\n", + " 83,\n", + " 85,\n", + " 87,\n", + " 89,\n", + " 91,\n", + " 93,\n", + " 99,\n", + " 103,\n", + " 105,\n", + " 107,\n", + " 109,\n", + " 113,\n", + " 115,\n", + " 119,\n", + " 121,\n", + " 123,\n", + " 125,\n", + " 131,\n", + " 133,\n", + " 137,\n", + " 139,\n", + " 141,\n", + " 143,\n", + " 145,\n", + " 179,\n", + " 192,\n", + " 194,\n", + " 210,\n", + " 212,\n", + " 248,\n", + " 256,\n", + " 330],\n", + " 'SID': 87798},\n", + " {'AID': [155, 157, 161, 165, 167, 175], 'SID': 476106},\n", + " {'SID': 602429},\n", + " {'SID': 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"---" + ] + }, + { + "cell_type": "heading", + "level": 1, + "metadata": {}, + "source": [ + "Test Assays" + ] + }, + { + "cell_type": "code", + "collapsed": false, + "input": [ + "pubchempy.get_assays(1, sid='67107,67121,67122')[0].record" + ], + "language": "python", + "metadata": {}, + "outputs": [ + { + "metadata": {}, + "output_type": "pyout", + "prompt_number": 21, + "text": [ + "{'assay': {'descr': {'activity_outcome_method': 'confirmatory',\n", + " 'aid': {'id': 1, 'version': 1},\n", + " 'aid_source': {'db': {'date': {'std': {'day': 15,\n", + " 'month': 8,\n", + " 'year': 2004}},\n", + " 'name': 'DTP/NCI',\n", + " 'source_id': {'str': 'NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line'}}},\n", + " 'comment': ['These data are a subset of the data from the NCI human tumor cell line screen. Compounds are identified by the NCI NSC number. In the NCI numbering system, NCI-H23 is panel number 1, cell number 1',\n", + " 'Basically compounds with LogGI50 (unit M) less than -6 were considered as active. Activity score was based on increasing values of -LogGI50.'],\n", + " 'description': [\"Growth inhibition of the NCI-H23 human Non-Small Cell Lung tumor cell line is measured as a screen for anti-cancer activity. Cells are grown in 96 well plates and exposed to the test compound for 48 hours. Compounds are tested at 5 different concentrations and three endpoints are estimated from this dose response curve: GI50, concentration required for 50% inhibition of growth, TGI, the concentration requires for complete inhibition of growth, and LC50, the concentration required for 50% reduction in cell number. These estimates are done by simple linear interpolation between the concentrations that surround the approriate level. If a compound doesn't cause inhibition to the appropriate level, the endpoint is set to the highest concentration tested. \"],\n", + " 'name': 'NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line',\n", + " 'results': [{'description': ['Log of the GI50 result, unit: M.'],\n", + " 'name': 'loggi50',\n", + " 'tid': 1,\n", + " 'transform': 'log',\n", + " 'type': 'float',\n", + " 'unit': 'm'},\n", + " {'description': ['Log of the GI50 result, unit: ug/mL.'],\n", + " 'name': 'loggi50',\n", + " 'tid': 2,\n", + " 'transform': 'log',\n", + " 'type': 'float',\n", + " 'unit': 'ugml'},\n", + " {'description': ['Log of the GI50 result, unit: Volumetric.'],\n", + " 'name': 'loggi50',\n", + " 'sunit': 'v',\n", + " 'tid': 3,\n", + " 'transform': 'log',\n", + " 'type': 'float'},\n", + " {'description': ['Number of tests averaged for the GI50 value for this NSC and cell line.'],\n", + " 'name': 'indngi50',\n", + " 'tid': 4,\n", + " 'type': 'int'},\n", + " {'description': ['Standard Deviation of the Log10 of the GI50 result averaged across all tests for this NSC and cell line.'],\n", + " 'name': 'stddevgi50',\n", + " 'tid': 5,\n", + " 'transform': 'log',\n", + " 'type': 'float'},\n", + " {'description': ['Log of the TGI result, unit: M.'],\n", + " 'name': 'logtgi',\n", + " 'tid': 6,\n", + " 'transform': 'log',\n", + " 'type': 'float',\n", + " 'unit': 'm'},\n", + " {'description': ['Log of the TGI result, unit: ug/mL.'],\n", + " 'name': 'logtgi',\n", + " 'tid': 7,\n", + " 'transform': 'log',\n", + " 'type': 'float',\n", + " 'unit': 'ugml'},\n", + " {'description': ['Log of the TGI result, unit: Volumetric.'],\n", + " 'name': 'logtgi',\n", + " 'sunit': 'v',\n", + " 'tid': 8,\n", + " 'transform': 'log',\n", + " 'type': 'float'},\n", + " {'description': ['Number of tests averaged for the TGI value for this NSC and cell line.'],\n", + " 'name': 'indntgi',\n", + " 'tid': 9,\n", + " 'type': 'int'},\n", + " {'description': ['Standard Deviation of the Log10 of the TGI result averaged across all tests for this NSC and cell line.'],\n", + " 'name': 'stddevtgi',\n", + " 'tid': 10,\n", + " 'transform': 'log',\n", + " 'type': 'float'}],\n", + " 'revision': 1,\n", + " 'xref': [{'xref': {'dburl': 'http://dtp.nci.nih.gov/'}},\n", + " {'xref': {'asurl': 'http://dtp.nci.nih.gov/branches/btb/ivclsp.html'}},\n", + " {'xref': {'pmid': 3335022}},\n", + " {'xref': {'pmid': 1462164}},\n", + " {'xref': {'pmid': 3051021}}]}},\n", + " 'data': [{'data': [{'tid': 1, 'value': {'fval': -4}},\n", + " {'tid': 4, 'value': {'ival': 1}},\n", + " {'tid': 5, 'value': {'fval': 0}},\n", + " {'tid': 6, 'value': {'fval': -4}},\n", + " {'tid': 9, 'value': {'ival': 1}},\n", + " {'tid': 10, 'value': {'fval': 0}}],\n", + " 'date': {'std': {'day': 10, 'month': 8, 'year': 2005}},\n", + " 'outcome': 'inactive',\n", + " 'rank': 40,\n", + " 'sid': 67107,\n", + " 'sid_source': {'db': {'name': 'DTP/NCI', 'source_id': {'str': '171'}}},\n", + " 'url': 'http://dtp.nci.nih.gov/dtpstandard/servlet/doseresponse?searchtype=NSC&searchlist=171&systemname=NCI+Cancer&idn1=1&idn2=1',\n", + " 'version': 1},\n", + " {'data': [{'tid': 1, 'value': {'fval': -7.287}},\n", + " {'tid': 4, 'value': {'ival': 2}},\n", + " {'tid': 5, 'value': {'fval': 0.308}},\n", + " {'tid': 6, 'value': {'fval': -6.027}},\n", + " {'tid': 9, 'value': {'ival': 2}},\n", + " {'tid': 10, 'value': {'fval': 0.099}}],\n", + " 'date': {'std': {'day': 10, 'month': 8, 'year': 2005}},\n", + " 'outcome': 'active',\n", + " 'rank': 73,\n", + " 'sid': 67121,\n", + " 'sid_source': {'db': {'name': 'DTP/NCI', 'source_id': {'str': '185'}}},\n", + " 'url': 'http://dtp.nci.nih.gov/dtpstandard/servlet/doseresponse?searchtype=NSC&searchlist=185&systemname=NCI+Cancer&idn1=1&idn2=1',\n", + " 'version': 1},\n", + " {'data': [{'tid': 1, 'value': {'fval': -4.688}},\n", + " {'tid': 4, 'value': {'ival': 5}},\n", + " {'tid': 5, 'value': {'fval': 0.194}},\n", + " {'tid': 6, 'value': {'fval': -4.146}},\n", + " {'tid': 9, 'value': {'ival': 5}},\n", + " {'tid': 10, 'value': {'fval': 0.261}}],\n", + " 'date': {'std': {'day': 10, 'month': 8, 'year': 2005}},\n", + " 'outcome': 'inactive',\n", + " 'rank': 47,\n", + " 'sid': 67122,\n", + " 'sid_source': {'db': {'name': 'DTP/NCI', 'source_id': {'str': '186'}}},\n", + " 'url': 'http://dtp.nci.nih.gov/dtpstandard/servlet/doseresponse?searchtype=NSC&searchlist=186&systemname=NCI+Cancer&idn1=1&idn2=1',\n", + " 'version': 1}]}" + ] + } + ], + "prompt_number": 21 + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "---" + ] + }, + { + "cell_type": "heading", + "level": 1, + "metadata": {}, + "source": [ + "Test Substructure" + ] + }, + { + "cell_type": "code", + "collapsed": false, + "input": [ + "pubchempy.get_compounds('C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1', 'smiles', searchtype='substructure', listkey_count=3)" + ], + "language": "python", + "metadata": {}, + "outputs": [ + { + "metadata": {}, + "output_type": "pyout", + "prompt_number": 22, + "text": [ + "[Compound(1318), Compound(21226), Compound(26904)]" + ] + } + ], + "prompt_number": 22 + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "---" + ] + }, + { + "cell_type": "heading", + "level": 1, + "metadata": {}, + "source": [ + "Test Equality" + ] + }, + { + "cell_type": "code", + "collapsed": false, + "input": [ + "print(pubchempy.Compound.from_cid(241) == pubchempy.Compound.from_cid(241))" + ], + "language": "python", + "metadata": {}, + "outputs": [ + { + "output_type": "stream", + "stream": "stdout", + "text": [ + "True\n" + ] + } + ], + "prompt_number": 23 + }, + { + "cell_type": "code", + "collapsed": false, + "input": [ + "print(pubchempy.get_compounds('Benzene', 'name')[0] == pubchempy.get_compounds('c1ccccc1', 'smiles')[0])" + ], + "language": "python", + "metadata": {}, + "outputs": [ + { + "output_type": "stream", + "stream": "stdout", + "text": [ + "True\n" + ] + } + ], + "prompt_number": 24 + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "---" + ] + } + ], + "metadata": {} + } + ] +} \ No newline at end of file diff --git a/pubchempy.py b/pubchempy.py index 17396d5..eb8dc0f 100644 --- a/pubchempy.py +++ b/pubchempy.py @@ -10,8 +10,7 @@ import logging import os import time -import urllib -import urllib2 +import urllib.request, urllib.parse __author__ = 'Matt Swain' @@ -35,32 +34,32 @@ def request(identifier, namespace='cid', domain='compound', operation=None, outp # If identifier is a list, join with commas into string if isinstance(identifier, int): identifier = str(identifier) - if not isinstance(identifier, basestring): + if not isinstance(identifier, (str, bytes)): identifier = ','.join(str(x) for x in identifier) # Filter None values from kwargs - kwargs = dict((k, v) for k, v in kwargs.iteritems() if v is not None) + kwargs = dict((k, v) for k, v in kwargs.items() if v is not None) # Build API URL urlid, postdata = None, None if namespace == 'sourceid': identifier = identifier.replace('/', '.') if namespace in ['listkey', 'formula', 'sourceid'] or (searchtype and namespace == 'cid') or domain == 'sources': - urlid = urllib2.quote(identifier.encode('utf8')) + urlid = urllib.request.quote(identifier.encode('utf8')) else: - postdata = '%s=%s' % (namespace, urllib2.quote(identifier.encode('utf8'))) + postdata = ('%s=%s' % (namespace, urllib.request.quote(identifier.encode('utf8')))).encode('utf8') comps = filter(None, [API_BASE, domain, searchtype, namespace, urlid, operation, output]) apiurl = '/'.join(comps) if kwargs: - apiurl += '?%s' % urllib.urlencode(kwargs) + apiurl += '?%s' % urllib.parse.urlencode(kwargs) # Make request try: log.debug('Request URL: %s', apiurl) log.debug('Request data: %s', postdata) - response = urllib2.urlopen(apiurl, postdata).read() + response = urllib.request.urlopen(apiurl, postdata).read() return response - except urllib2.HTTPError as e: + except urllib.request.HTTPError as e: raise PubChemHTTPError(e) @@ -68,14 +67,14 @@ def get(identifier, namespace='cid', domain='compound', operation=None, output=' """Request wrapper that automatically handles async requests.""" if searchtype or namespace in ['formula']: response = request(identifier, namespace, domain, None, 'JSON', searchtype, **kwargs) - status = json.loads(response) + status = json.loads(response.decode()) if 'Waiting' in status and 'ListKey' in status['Waiting']: identifier = status['Waiting']['ListKey'] namespace = 'listkey' while 'Waiting' in status and 'ListKey' in status['Waiting']: time.sleep(2) response = request(identifier, namespace, domain, operation, 'JSON', **kwargs) - status = json.loads(response) + status = json.loads(response.decode()) if not output == 'JSON': response = request(identifier, namespace, domain, operation, output, searchtype, **kwargs) else: @@ -86,7 +85,7 @@ def get(identifier, namespace='cid', domain='compound', operation=None, output=' def get_json(identifier, namespace='cid', domain='compound', operation=None, searchtype=None, **kwargs): """Request wrapper that automatically parses JSON response and supresses NotFoundError.""" try: - return json.loads(get(identifier, namespace, domain, operation, 'JSON', searchtype, **kwargs)) + return json.loads(get(identifier, namespace, domain, operation, 'JSON', searchtype, **kwargs).decode()) except NotFoundError as e: log.info(e) return None @@ -162,7 +161,7 @@ def get_assays(identifier, namespace='aid', sids=None, **kwargs): def get_properties(properties, identifier, namespace='cid', searchtype=None, as_dataframe=False, **kwargs): - if isinstance(properties, basestring): + if isinstance(properties, (str, bytes)): properties = properties.split(',') properties = ','.join([PROPERTY_MAP.get(p, p) for p in properties]) properties = 'property/%s' % properties @@ -244,7 +243,7 @@ def __init__(self, record): @classmethod def from_cid(cls, cid, **kwargs): - record = json.loads(request(cid, **kwargs))['PC_Compounds'][0] + record = json.loads(request(cid, **kwargs).decode())['PC_Compounds'][0] return cls(record) def __repr__(self): @@ -291,7 +290,7 @@ def atoms(self): } if 'z' in self.record['coords'][0]['conformers'][0]: a['z'] = self.record['coords'][0]['conformers'][0]['z'] - atomlist = map(dict, zip(*[[(k, v) for v in value] for k, value in a.items()])) + atomlist = list(map(dict, list(zip(*[[(k, v) for v in value] for k, value in a.items()])))) if 'charge' in self.record['atoms']: for charge in self.record['atoms']['charge']: atomlist[charge['aid']]['charge'] = charge['value'] @@ -299,7 +298,7 @@ def atoms(self): @property def bonds(self): - blist = map(dict, zip(*[[(k, v) for v in value] for k, value in self.record['bonds'].items()])) + blist = list(map(dict, list(zip(*[[(k, v) for v in value] for k, value in self.record['bonds'].items()])))) if 'style' in self.record['coords'][0]['conformers'][0]: style = self.record['coords'][0]['conformers'][0]['style'] for i, annotation in enumerate(style['annotation']): @@ -515,7 +514,7 @@ def _parse_prop(search, proplist): """Extract property value from record using the given urn search filter.""" props = [i for i in proplist if all(item in i['urn'].items() for item in search.items())] if len(props) > 0: - return props[0]['value'][props[0]['value'].keys()[0]] + return props[0]['value'][list(props[0]['value'].keys())[0]] class Substance(object): @@ -698,4 +697,4 @@ def __init__(self, msg='Some problem on the server side'): if __name__ == '__main__': - print __version__ + print(__version__) diff --git a/pubchempy_test.py b/pubchempy_test.py index a91ffed..594b98a 100644 --- a/pubchempy_test.py +++ b/pubchempy_test.py @@ -26,82 +26,82 @@ def setUp(self): def test_requests(self): """Test basic raw requests.""" - print request('coumarin', 'name', record_type='3d') - print request('CCN(C1=N/C(=C/2\SC(=NC2=N)N(CC)CC)/C(=N/Nc2ccc(cc2)S(=O)(=O)C(F)(F)F)/S1)CC', 'smiles') - print request('DTP/NCI', 'sourceid', 'substance', '747285', 'SDF') - print request('coumarin', 'name', output='PNG', image_size='50x50') + print(request('coumarin', 'name', record_type='3d')) + print(request('CCN(C1=N/C(=C/2\SC(=NC2=N)N(CC)CC)/C(=N/Nc2ccc(cc2)S(=O)(=O)C(F)(F)F)/S1)CC', 'smiles')) + print(request('DTP/NCI', 'sourceid', 'substance', '747285', 'SDF')) + print(request('coumarin', 'name', output='PNG', image_size='50x50')) def test_listkeys(self): """Test asynchronous listkey requests.""" - print get('CC', 'smiles', operation='cids', searchtype='superstructure') - print get(self.molform, 'formula', listkey_count=3) + print(get('CC', 'smiles', operation='cids', searchtype='superstructure')) + print(get(self.molform, 'formula', listkey_count=3)) def test_properties(self): - print get_properties('IsomericSMILES', self.rucomplex, 'name') + print(get_properties('IsomericSMILES', self.rucomplex, 'name')) def test_synonyms(self): - print get_synonyms(self.phenanthrolinesmiles, 'smiles') + print(get_synonyms(self.phenanthrolinesmiles, 'smiles')) def test_compounds(self): c = Compound.from_cid(1) - print c.cid - print c.record - print c.atoms - print c.bonds - print c.charge - print c.molecular_formula - print c.molecular_weight - print c.canonical_smiles - print c.isomeric_smiles - print c.inchi - print c.inchikey - print c.iupac_name - print c.xlogp - print c.exact_mass - print c.monoisotopic_mass - print c.tpsa - print c.complexity - print c.h_bond_donor_count - print c.h_bond_acceptor_count - print c.rotatable_bond_count - print c.fingerprint - print c.heavy_atom_count - print c.isotope_atom_count - print c.atom_stereo_count - print c.defined_atom_stereo_count - print c.undefined_atom_stereo_count - print c.bond_stereo_count - print c.defined_bond_stereo_count - print c.undefined_bond_stereo_count - print c.covalent_unit_count - print c.coordinate_type + print(c.cid) + print(c.record) + print(c.atoms) + print(c.bonds) + print(c.charge) + print(c.molecular_formula) + print(c.molecular_weight) + print(c.canonical_smiles) + print(c.isomeric_smiles) + print(c.inchi) + print(c.inchikey) + print(c.iupac_name) + print(c.xlogp) + print(c.exact_mass) + print(c.monoisotopic_mass) + print(c.tpsa) + print(c.complexity) + print(c.h_bond_donor_count) + print(c.h_bond_acceptor_count) + print(c.rotatable_bond_count) + print(c.fingerprint) + print(c.heavy_atom_count) + print(c.isotope_atom_count) + print(c.atom_stereo_count) + print(c.defined_atom_stereo_count) + print(c.undefined_atom_stereo_count) + print(c.bond_stereo_count) + print(c.defined_bond_stereo_count) + print(c.undefined_bond_stereo_count) + print(c.covalent_unit_count) + print(c.coordinate_type) c = Compound.from_cid(1, record_type='3d') - print c.volume_3d - print c.multipoles_3d - print c.conformer_rmsd_3d - print c.effective_rotor_count_3d - print c.pharmacophore_features_3d - print c.mmff94_partial_charges_3d - print c.mmff94_energy_3d - print c.conformer_id_3d - print c.shape_selfoverlap_3d - print c.feature_selfoverlap_3d - print c.shape_fingerprint_3d - print c.coordinate_type + print(c.volume_3d) + print(c.multipoles_3d) + print(c.conformer_rmsd_3d) + print(c.effective_rotor_count_3d) + print(c.pharmacophore_features_3d) + print(c.mmff94_partial_charges_3d) + print(c.mmff94_energy_3d) + print(c.conformer_id_3d) + print(c.shape_selfoverlap_3d) + print(c.feature_selfoverlap_3d) + print(c.shape_fingerprint_3d) + print(c.coordinate_type) def test_csaids(self): - print get_cids('Aspirin', 'name', 'substance') - print get_cids('Aspirin', 'name', 'compound') - print get_sids('Aspirin', 'name', 'substance') - print get_aids('Aspirin', 'name', 'substance') - print get_aids('Aspirin', 'name', 'compound') + print(get_cids('Aspirin', 'name', 'substance')) + print(get_cids('Aspirin', 'name', 'compound')) + print(get_sids('Aspirin', 'name', 'substance')) + print(get_aids('Aspirin', 'name', 'substance')) + print(get_aids('Aspirin', 'name', 'compound')) def test_assays(self): - print get_assays(1, sid='67107,67121,67122') + print(get_assays(1, sid='67107,67121,67122')) def test_substructure(self): - print get_compounds('C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1', 'smiles', searchtype='substructure', listkey_count=3) + print(get_compounds('C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1', 'smiles', searchtype='substructure', listkey_count=3)) def test_equality(self): self.assertEqual(Compound.from_cid(241), Compound.from_cid(241)) From 51990938f2b65e470dd057be8ec0de9bb3a509e3 Mon Sep 17 00:00:00 2001 From: Matt Swain Date: Mon, 31 Mar 2014 16:07:46 +0100 Subject: [PATCH 2/8] Fix urllib imports to work with both python 2 and 3 --- pubchempy.py | 21 +++++++++++++++------ 1 file changed, 15 insertions(+), 6 deletions(-) diff --git a/pubchempy.py b/pubchempy.py index b08b8b9..0dbfb31 100644 --- a/pubchempy.py +++ b/pubchempy.py @@ -11,7 +11,16 @@ import logging import os import time -import urllib.request, urllib.parse + +try: + # Python 3 + from urllib.error import HTTPError + from urllib.parse import quote, urlencode + from urllib.request import urlopen +except ImportError: + # Python 2 + from urllib2 import quote, urlopen, HTTPError + from urlparse import urlencode __author__ = 'Matt Swain' @@ -46,21 +55,21 @@ def request(identifier, namespace='cid', domain='compound', operation=None, outp if namespace == 'sourceid': identifier = identifier.replace('/', '.') if namespace in ['listkey', 'formula', 'sourceid'] or (searchtype and namespace == 'cid') or domain == 'sources': - urlid = urllib.request.quote(identifier.encode('utf8')) + urlid = quote(identifier.encode('utf8')) else: - postdata = ('%s=%s' % (namespace, urllib.request.quote(identifier.encode('utf8')))).encode('utf8') + postdata = ('%s=%s' % (namespace, quote(identifier.encode('utf8')))).encode('utf8') comps = filter(None, [API_BASE, domain, searchtype, namespace, urlid, operation, output]) apiurl = '/'.join(comps) if kwargs: - apiurl += '?%s' % urllib.parse.urlencode(kwargs) + apiurl += '?%s' % urlencode(kwargs) # Make request try: log.debug('Request URL: %s', apiurl) log.debug('Request data: %s', postdata) - response = urllib.request.urlopen(apiurl, postdata).read() + response = urlopen(apiurl, postdata).read() return response - except urllib.request.HTTPError as e: + except HTTPError as e: raise PubChemHTTPError(e) From 95f04c1af6c30ebe53c35fbb9e125de3c042cd4e Mon Sep 17 00:00:00 2001 From: Matt Swain Date: Mon, 31 Mar 2014 16:48:51 +0100 Subject: [PATCH 3/8] Fix string type checking to work in both python 2 and 3 --- .travis.yml | 2 +- pubchempy.py | 15 ++++++++++++--- 2 files changed, 13 insertions(+), 4 deletions(-) diff --git a/.travis.yml b/.travis.yml index e116e91..1897a24 100644 --- a/.travis.yml +++ b/.travis.yml @@ -1,7 +1,7 @@ language: python python: - - "2.6" - "2.7" - "3.2" - "3.3" + - "3.4" script: python pubchempy_test.py diff --git a/pubchempy.py b/pubchempy.py index 0dbfb31..02d405e 100644 --- a/pubchempy.py +++ b/pubchempy.py @@ -10,6 +10,7 @@ import json import logging import os +import sys import time try: @@ -19,8 +20,8 @@ from urllib.request import urlopen except ImportError: # Python 2 + from urllib import urlencode from urllib2 import quote, urlopen, HTTPError - from urlparse import urlencode __author__ = 'Matt Swain' @@ -29,11 +30,19 @@ __license__ = 'MIT' API_BASE = 'https://pubchem.ncbi.nlm.nih.gov/rest/pug' +PY2 = sys.version_info[0] == 2 +PY3 = sys.version_info[0] == 3 log = logging.getLogger('pubchempy') log.addHandler(logging.NullHandler()) +if PY3: + text_types = str, bytes +else: + text_types = basestring, + + def request(identifier, namespace='cid', domain='compound', operation=None, output='JSON', searchtype=None, **kwargs): """ Construct API request from parameters and return the response. @@ -44,7 +53,7 @@ def request(identifier, namespace='cid', domain='compound', operation=None, outp # If identifier is a list, join with commas into string if isinstance(identifier, int): identifier = str(identifier) - if not isinstance(identifier, (str, bytes)): + if not isinstance(identifier, text_types): identifier = ','.join(str(x) for x in identifier) # Filter None values from kwargs @@ -188,7 +197,7 @@ def get_assays(identifier, namespace='aid', **kwargs): def get_properties(properties, identifier, namespace='cid', searchtype=None, as_dataframe=False, **kwargs): - if isinstance(properties, (str, bytes)): + if isinstance(properties, text_types): properties = properties.split(',') properties = ','.join([PROPERTY_MAP.get(p, p) for p in properties]) properties = 'property/%s' % properties From a9d72f1a75316c4635675a46b4d51cd12425474d Mon Sep 17 00:00:00 2001 From: Matt Swain Date: Mon, 31 Mar 2014 16:56:41 +0100 Subject: [PATCH 4/8] Remove python 3.4 from travis-ci, not available yet --- .travis.yml | 1 - 1 file changed, 1 deletion(-) diff --git a/.travis.yml b/.travis.yml index 1897a24..f803929 100644 --- a/.travis.yml +++ b/.travis.yml @@ -3,5 +3,4 @@ python: - "2.7" - "3.2" - "3.3" - - "3.4" script: python pubchempy_test.py From 5d6b75920b023606b77e276d98384b50ac315e0e Mon Sep 17 00:00:00 2001 From: Matt Swain Date: Mon, 31 Mar 2014 18:04:31 +0100 Subject: [PATCH 5/8] Fix string encoding/decoding to work in both python 2 and 3 --- pubchempy.py | 10 ++++++---- 1 file changed, 6 insertions(+), 4 deletions(-) diff --git a/pubchempy.py b/pubchempy.py index 02d405e..0d5b39c 100644 --- a/pubchempy.py +++ b/pubchempy.py @@ -66,7 +66,9 @@ def request(identifier, namespace='cid', domain='compound', operation=None, outp if namespace in ['listkey', 'formula', 'sourceid'] or (searchtype and namespace == 'cid') or domain == 'sources': urlid = quote(identifier.encode('utf8')) else: - postdata = ('%s=%s' % (namespace, quote(identifier.encode('utf8')))).encode('utf8') + #postdata = ('%s=%s' % (namespace, quote(identifier.encode('utf8')))).encode('utf8') + postdata = urlencode([(namespace, identifier)]).encode('utf8') + comps = filter(None, [API_BASE, domain, searchtype, namespace, urlid, operation, output]) apiurl = '/'.join(comps) if kwargs: @@ -246,7 +248,7 @@ def get_aids(identifier, namespace='cid', domain='compound', searchtype=None, ** def get_all_sources(domain='substance'): """Return a list of all current depositors of substances or assays.""" - results = json.loads(get(domain, None, 'sources')) + results = json.loads(get(domain, None, 'sources').decode()) return results['InformationList']['SourceName'] @@ -595,7 +597,7 @@ def from_sid(cls, sid): :param sid: The PubChem Substance Identifier (SID). """ - record = json.loads(request(sid, 'sid', 'substance'))['PC_Substances'][0] + record = json.loads(request(sid, 'sid', 'substance').decode())['PC_Substances'][0] return cls(record) def __init__(self, record): @@ -706,7 +708,7 @@ def __init__(self, record): @classmethod def from_aid(cls, aid): - record = json.loads(request(aid, 'aid', 'assay'))['PC_AssayContainer'][0] + record = json.loads(request(aid, 'aid', 'assay').decode())['PC_AssayContainer'][0] return cls(record) @property From 341bb92cf9218fdcbd74de6527bbd5dcaea7615e Mon Sep 17 00:00:00 2001 From: Matt Swain Date: Mon, 31 Mar 2014 18:28:12 +0100 Subject: [PATCH 6/8] Add python version information to docs --- docs/source/guide/install.rst | 20 +++++++++----------- docs/source/index.rst | 1 + 2 files changed, 10 insertions(+), 11 deletions(-) diff --git a/docs/source/guide/install.rst b/docs/source/guide/install.rst index 4608ba6..c83cb55 100644 --- a/docs/source/guide/install.rst +++ b/docs/source/guide/install.rst @@ -3,18 +3,25 @@ Installation ============ +PubChemPy supports Python versions 2.7, 3.2, 3.3 and 3.4. There are no other dependencies. + There are a variety of ways to download and install PubChemPy. Option 1: Use pip (recommended) ------------------------------- -The easiest and recommended way to install is using pip [#f1]_:: +The easiest and recommended way to install is using pip:: pip install pubchempy This will download the latest version of PubChemPy, and place it in your `site-packages` folder so it is automatically available to all your python scripts. +If you don't already have pip installed, you can `install it using get-pip.py`_:: + + curl -O https://raw.github.com/pypa/pip/master/contrib/get-pip.py + python get-pip.py + Option 2: Download the latest release ------------------------------------- @@ -38,15 +45,6 @@ stable, but may include new features that have not yet been released. Simply clo cd PubChemPy python setup.py install -.. rubric:: Footnotes - -.. [#f1] You can `install pip`_ using get-pip.py: - :: - - curl -O https://raw.github.com/pypa/pip/master/contrib/get-pip.py - python get-pip.py - - -.. _`install pip`: http://www.pip-installer.org/en/latest/installing.html +.. _`install it using get-pip.py`: http://www.pip-installer.org/en/latest/installing.html .. _`download the latest release`: https://github.com/mcs07/PubChemPy/releases/ .. _`available on GitHub`: https://github.com/mcs07/PubChemPy diff --git a/docs/source/index.rst b/docs/source/index.rst index 186dc2e..c00fa88 100644 --- a/docs/source/index.rst +++ b/docs/source/index.rst @@ -37,6 +37,7 @@ Features - Download compound records as XML, ASNT/B, JSON, SDF and depiction as a PNG image. - Construct property tables using *pandas* DataFrames. - A complete Python wrapper around the `PubChem PUG REST web service`_. +- Supports Python versions 2.7 – 3.4. User guide ---------- From f9587a91111efdf35436f2d034bf20dc5f22dcee Mon Sep 17 00:00:00 2001 From: Matt Swain Date: Mon, 31 Mar 2014 18:28:30 +0100 Subject: [PATCH 7/8] Tidy up python3 stuff --- pubchempy.py | 12 +----------- 1 file changed, 1 insertion(+), 11 deletions(-) diff --git a/pubchempy.py b/pubchempy.py index 0d5b39c..9edbee1 100644 --- a/pubchempy.py +++ b/pubchempy.py @@ -14,12 +14,10 @@ import time try: - # Python 3 from urllib.error import HTTPError from urllib.parse import quote, urlencode from urllib.request import urlopen except ImportError: - # Python 2 from urllib import urlencode from urllib2 import quote, urlopen, HTTPError @@ -30,14 +28,12 @@ __license__ = 'MIT' API_BASE = 'https://pubchem.ncbi.nlm.nih.gov/rest/pug' -PY2 = sys.version_info[0] == 2 -PY3 = sys.version_info[0] == 3 log = logging.getLogger('pubchempy') log.addHandler(logging.NullHandler()) -if PY3: +if sys.version_info[0] == 3: text_types = str, bytes else: text_types = basestring, @@ -49,16 +45,13 @@ def request(identifier, namespace='cid', domain='compound', operation=None, outp Full specification at http://pubchem.ncbi.nlm.nih.gov/pug_rest/PUG_REST.html """ - # If identifier is a list, join with commas into string if isinstance(identifier, int): identifier = str(identifier) if not isinstance(identifier, text_types): identifier = ','.join(str(x) for x in identifier) - # Filter None values from kwargs kwargs = dict((k, v) for k, v in kwargs.items() if v is not None) - # Build API URL urlid, postdata = None, None if namespace == 'sourceid': @@ -66,14 +59,11 @@ def request(identifier, namespace='cid', domain='compound', operation=None, outp if namespace in ['listkey', 'formula', 'sourceid'] or (searchtype and namespace == 'cid') or domain == 'sources': urlid = quote(identifier.encode('utf8')) else: - #postdata = ('%s=%s' % (namespace, quote(identifier.encode('utf8')))).encode('utf8') postdata = urlencode([(namespace, identifier)]).encode('utf8') - comps = filter(None, [API_BASE, domain, searchtype, namespace, urlid, operation, output]) apiurl = '/'.join(comps) if kwargs: apiurl += '?%s' % urlencode(kwargs) - # Make request try: log.debug('Request URL: %s', apiurl) From fbcbeb03e971dc137850e59d4256d5a321b0914e Mon Sep 17 00:00:00 2001 From: Matt Swain Date: Mon, 31 Mar 2014 18:44:09 +0100 Subject: [PATCH 8/8] Remove ipython notebook for now --- PubChemPy.ipynb | 10602 ---------------------------------------------- 1 file changed, 10602 deletions(-) delete mode 100644 PubChemPy.ipynb diff --git a/PubChemPy.ipynb b/PubChemPy.ipynb deleted file mode 100644 index 989cb81..0000000 --- a/PubChemPy.ipynb +++ /dev/null @@ -1,10602 +0,0 @@ -{ - "metadata": { - "name": "" - }, - "nbformat": 3, - "nbformat_minor": 0, - "worksheets": [ - { - "cells": [ - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "> Copyright (C) 2014 by Eka A. Kurniawan\n", - "> \n", - "> eka.a.kurniawan(ta)gmail(tod)com\n", - "> \n", - "> This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; version 2 of the License.\n", - "> \n", - "> This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details.\n", - "> \n", - "> You should have received a copy of the GNU General Public License along with this program; if not, write to the Free Software Foundation, Inc., 59 Temple Place - Suite 330, Boston, MA 02111-1307, USA." - ] - }, - { - "cell_type": "heading", - "level": 3, - "metadata": {}, - "source": [ - "Tested On" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "MacBook Pro Retina, Mid 2012 with OS X 10.9.1 (Mavericks)" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "Python version:" - ] - }, - { - "cell_type": "code", - "collapsed": false, - "input": [ - "import sys\n", - "print(\"Python %d.%d.%d\" % (sys.version_info.major, \\\n", - " sys.version_info.minor, \\\n", - " sys.version_info.micro))" - ], - "language": "python", - "metadata": {}, - "outputs": [ - { - "output_type": "stream", - "stream": "stdout", - "text": [ - "Python 3.3.3\n" - ] - } - ], - "prompt_number": 1 - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "PubChemPy version:" - ] - }, - { - "cell_type": "code", - "collapsed": false, - "input": [ - "import pubchempy\n", - "print(\"PubChemPy %s\" % pubchempy.__version__)" - ], - "language": "python", - "metadata": {}, - "outputs": [ - { - "output_type": "stream", - "stream": "stdout", - "text": [ - "PubChemPy 1.0.1\n" - ] - } - ], - "prompt_number": 2 - }, - { - "cell_type": "heading", - "level": 3, - "metadata": {}, - "source": [ - "Execution and Settings" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "To run this IPython Notebook; open a console, go to notebook directory and execute following command." - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "`ipython3-3.3 notebook --pylab inline`" - ] - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "Settings required:" - ] - }, - { - "cell_type": "code", - "collapsed": false, - "input": [ - "# Display graph in 'retina' format for Mac with retina display. Others, use SVG format.\n", - "%config InlineBackend.figure_format = 'retina'\n", - "#%config InlineBackend.figure_format = 'SVG'" - ], - "language": "python", - "metadata": {}, - "outputs": [], - "prompt_number": 3 - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "Other imports:" - ] - }, - { - "cell_type": "code", - "collapsed": false, - "input": [ - "from IPython.display import Image" - ], - "language": "python", - "metadata": {}, - "outputs": [], - "prompt_number": 4 - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "---" - ] - }, - { - "cell_type": "heading", - "level": 1, - "metadata": {}, - "source": [ - "Test Setup" - ] - }, - { - "cell_type": "code", - "collapsed": false, - "input": [ - "phenanthrolinesmiles = 'C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1'\n", - "molform = 'C10H21N'\n", - "rucomplex = 'tris-(1,10-phenanthroline)ruthenium'" - ], - "language": "python", - "metadata": {}, - "outputs": [], - "prompt_number": 5 - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "---" - ] - }, - { - "cell_type": "heading", - "level": 1, - "metadata": {}, - "source": [ - "Test Requests" - ] - }, - { - "cell_type": "code", - "collapsed": false, - "input": [ - "print(pubchempy.request('coumarin', 'name', record_type='3d').decode())" - ], - "language": "python", - "metadata": {}, - "outputs": [ - { - "output_type": "stream", - "stream": "stdout", - "text": [ - "{\n", - " \"PC_Compounds\": [\n", - " {\n", - " \"id\": {\n", - " \"id\": {\n", - " \"cid\": 323\n", - " }\n", - " },\n", - " \"atoms\": {\n", - " \"aid\": [\n", - " 1,\n", - " 2,\n", - " 3,\n", - " 4,\n", - " 5,\n", - " 6,\n", - " 7,\n", - " 8,\n", - " 9,\n", - " 10,\n", - " 11,\n", - " 12,\n", - " 13,\n", - " 14,\n", - " 15,\n", - " 16,\n", - " 17\n", - " ],\n", - " \"element\": [\n", - " \"o\",\n", - " \"o\",\n", - " \"c\",\n", - " \"c\",\n", - " \"c\",\n", - " \"c\",\n", - " \"c\",\n", - " \"c\",\n", - " \"c\",\n", - " \"c\",\n", - " \"c\",\n", - " \"h\",\n", - " \"h\",\n", - " \"h\",\n", - " \"h\",\n", - " \"h\",\n", - " \"h\"\n", - " ]\n", - " },\n", - " \"bonds\": {\n", - " \"aid1\": [\n", - " 1,\n", - " 1,\n", - " 2,\n", - " 3,\n", - " 3,\n", - " 3,\n", - " 4,\n", - " 5,\n", - " 5,\n", - " 6,\n", - " 6,\n", - " 7,\n", - " 7,\n", - " 8,\n", - " 8,\n", - " 9,\n", - " 10,\n", - " 10\n", - " ],\n", - " \"aid2\": [\n", - " 4,\n", - " 11,\n", - " 11,\n", - " 4,\n", - " 5,\n", - " 6,\n", - " 7,\n", - " 8,\n", - " 12,\n", - " 10,\n", - " 13,\n", - " 9,\n", - " 14,\n", - " 9,\n", - " 15,\n", - " 16,\n", - " 11,\n", - " 17\n", - " ],\n", - " \"order\": [\n", - " \"single\",\n", - " \"single\",\n", - " \"double\",\n", - " \"single\",\n", - " \"double\",\n", - " \"single\",\n", - " \"double\",\n", - " \"single\",\n", - " \"single\",\n", - " \"double\",\n", - " \"single\",\n", - " \"single\",\n", - " \"single\",\n", - " \"double\",\n", - " \"single\",\n", - " \"single\",\n", - " \"single\",\n", - " \"single\"\n", - " ]\n", - " },\n", - " \"coords\": [\n", - " {\n", - " \"type\": [\n", - " \"threed\",\n", - " \"computed\",\n", - " \"units-angstroms\"\n", - " ],\n", - " \"aid\": [\n", - " 1,\n", - " 2,\n", - " 3,\n", - " 4,\n", - " 5,\n", - " 6,\n", - " 7,\n", - " 8,\n", - " 9,\n", - " 10,\n", - " 11,\n", - " 12,\n", - " 13,\n", - " 14,\n", - " 15,\n", - " 16,\n", - " 17\n", - " ],\n", - " \"conformers\": [\n", - " {\n", - " \"x\": [\n", - " -1.0575,\n", - " -3.3191,\n", - " 0.4475,\n", - " 0.2469,\n", - " 1.7547,\n", - " -0.711,\n", - " 1.3138,\n", - " 2.8349,\n", - " 2.6145,\n", - " -1.9433,\n", - " -2.1815,\n", - " 1.9479,\n", - " -0.5589,\n", - " 1.1412,\n", - " 3.8507,\n", - " 3.4587,\n", - " -2.8129\n", - " ],\n", - " \"y\": [\n", - " 1.1268,\n", - " 0.7644,\n", - " -0.7862,\n", - " 0.5916,\n", - " -1.278,\n", - " -1.663,\n", - " 1.4878,\n", - " -0.3906,\n", - " 0.9888,\n", - " -1.1484,\n", - " 0.307,\n", - " -2.3478,\n", - " -2.7366,\n", - " 2.5596,\n", - " -0.7758,\n", - " 1.6723,\n", - " -1.7966\n", - " ],\n", - " \"z\": [\n", - " 0.0004,\n", - " -0.0007,\n", - " -0.0001,\n", - " 0.0002,\n", - " -0.0004,\n", - " 0.0002,\n", - " 0.0001,\n", - " -0.0002,\n", - " 0,\n", - " 0.0004,\n", - " -0.0001,\n", - " -0.0005,\n", - " 0.0004,\n", - " 0.0003,\n", - " -0.0003,\n", - " 0,\n", - " 0.0006\n", - " ],\n", - " \"data\": [\n", - " {\n", - " \"urn\": {\n", - " \"label\": \"Conformer\",\n", - " \"name\": \"ID\",\n", - " \"datatype\": \"uint64\",\n", - " \"version\": \"2.1\",\n", - " \"software\": \"PubChem\",\n", - " \"source\": \"ncbi.nlm.nih.gov\",\n", - " \"release\": \"2009.12.11\"\n", - " },\n", - " \"value\": {\n", - " \"sval\": \"0000014300000001\"\n", - " }\n", - " },\n", - " {\n", - " \"urn\": {\n", - " \"label\": \"Energy\",\n", - " \"name\": \"MMFF94 NoEstat\",\n", - " \"datatype\": \"double\",\n", - " \"version\": \"1.6.0\",\n", - " \"software\": \"Szybki\",\n", - " \"source\": \"openeye.com\",\n", - " \"release\": \"2012.01.18\"\n", - " },\n", - " \"value\": {\n", - " \"fval\": 34.5205\n", - " }\n", - " },\n", - " {\n", - " \"urn\": {\n", - " \"label\": \"Feature\",\n", - " \"name\": \"Self Overlap\",\n", - " \"datatype\": \"double\",\n", - " \"version\": \"2.1\",\n", - " \"software\": \"PubChem\",\n", - " \"source\": \"ncbi.nlm.nih.gov\",\n", - " \"release\": \"2012.01.18\"\n", - " },\n", - " \"value\": {\n", - " \"fval\": 15.25\n", - " }\n", - " },\n", - " {\n", - " \"urn\": {\n", - " \"label\": \"Fingerprint\",\n", - " \"name\": \"Shape\",\n", - " \"datatype\": \"stringlist\",\n", - " \"version\": \"2.1\",\n", - " \"software\": \"PubChem\",\n", - " \"source\": \"ncbi.nlm.nih.gov\",\n", - " \"release\": \"2012.11.26\"\n", - " },\n", - " \"value\": {\n", - " \"slist\": [\n", - " \"12524768 44 18340210699946065110\",\n", - " \"12897270 3 18411419539800426348\",\n", - " \"13380535 21 18337407022599262318\",\n", - " \"13380535 76 18411133649465823814\",\n", - " \"14325111 11 18410575110543827873\",\n", - " \"15775835 57 18408328795355900444\",\n", - " \"16945 1 18410855434495579526\",\n", - " \"17844478 74 17968106321616780137\",\n", - " \"19973954 147 18337675346380707938\",\n", - " \"20201158 50 18413107234341075766\",\n", - " \"21040471 1 18338517559555637282\",\n", - " \"21501502 16 18338232781633187414\",\n", - " \"23235685 24 18411975853918722377\",\n", - " \"23402655 69 18341883070692041413\",\n", - " \"23463225 33 18335416829655078626\",\n", - " \"23552423 10 18189334730982694670\",\n", - " \"23559900 14 18342466950537839916\",\n", - " \"241688 4 17260475768854726274\",\n", - " \"2748010 2 18338517572255961958\",\n", - " \"369184 2 18411417349251145235\",\n", - " \"5084963 1 18272650151388851866\",\n", - " \"528886 8 18411132545732750578\",\n", - " \"53812653 166 18342733052951086632\",\n", - " \"63268167 104 18411703166429177904\"\n", - " ]\n", - " }\n", - " },\n", - " {\n", - " \"urn\": {\n", - " \"label\": \"Shape\",\n", - " \"name\": \"Multipoles\",\n", - " \"datatype\": \"doublevec\",\n", - " \"version\": \"1.8.1\",\n", - " \"software\": \"OEShape\",\n", - " \"source\": \"openeye.com\",\n", - " \"release\": \"2012.01.18\"\n", - " },\n", - " \"value\": {\n", - " \"fvec\": [\n", - " 214.64,\n", - " 4.2,\n", - " 1.69,\n", - " 0.6,\n", - " 0.76,\n", - " 0.17,\n", - " 0,\n", - " -0.7,\n", - " 0,\n", - " -0.05,\n", - " 0,\n", - " -0.04,\n", - " 0.02,\n", - " 0\n", - " ]\n", - " }\n", - " },\n", - " {\n", - " \"urn\": {\n", - " \"label\": \"Shape\",\n", - " \"name\": \"Self Overlap\",\n", - " \"datatype\": \"double\",\n", - " \"version\": \"2.1\",\n", - " \"software\": \"PubChem\",\n", - " \"source\": \"ncbi.nlm.nih.gov\",\n", - " \"release\": \"2012.01.18\"\n", - " },\n", - " \"value\": {\n", - " \"fval\": 468.748\n", - " }\n", - " },\n", - " {\n", - " \"urn\": {\n", - " \"label\": \"Shape\",\n", - " \"name\": \"Volume\",\n", - " \"datatype\": \"double\",\n", - " \"version\": \"1.8.1\",\n", - " \"software\": \"OEShape\",\n", - " \"source\": \"openeye.com\",\n", - " \"release\": \"2012.01.18\"\n", - " },\n", - " \"value\": {\n", - " \"fval\": 116.3\n", - " }\n", - " }\n", - " ]\n", - " }\n", - " ],\n", - " \"data\": [\n", - " {\n", - " \"urn\": {\n", - " \"label\": \"Conformer\",\n", - " \"name\": \"RMSD\",\n", - " \"datatype\": \"double\",\n", - " \"release\": \"2009.12.11\"\n", - " },\n", - " \"value\": {\n", - " \"fval\": 0.4\n", - " }\n", - " },\n", - " {\n", - " \"urn\": {\n", - " \"label\": \"Diverse Conformer\",\n", - " \"name\": \"ID List\",\n", - " \"datatype\": \"uintvec\",\n", - " \"release\": \"2010.05.05\"\n", - " },\n", - " \"value\": {\n", - " \"ivec\": [\n", - " 1\n", - " ]\n", - " }\n", - " }\n", - " ]\n", - " }\n", - " ],\n", - " \"props\": [\n", - " {\n", - " \"urn\": {\n", - " \"label\": \"Charge\",\n", - " \"name\": \"MMFF94 Partial\",\n", - " \"datatype\": \"stringlist\",\n", - " \"version\": \"1.7.6\",\n", - " \"software\": \"OEChem\",\n", - " \"source\": \"openeye.com\",\n", - " \"release\": \"2012.05.21\"\n", - " },\n", - " \"value\": {\n", - " \"slist\": [\n", - " \"17\",\n", - " \"1 -0.23\",\n", - " \"10 -0.14\",\n", - " \"11 0.71\",\n", - " \"12 0.15\",\n", - " \"13 0.15\",\n", - 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" 18,\n", - " 19,\n", - " 20,\n", - " 21,\n", - " 22,\n", - " 23,\n", - " 24,\n", - " 25,\n", - " 26,\n", - " 27,\n", - " 28,\n", - " 29,\n", - " 30,\n", - " 31,\n", - " 32\n", - " ],\n", - " \"conformers\": [\n", - " {\n", - " \"x\": [\n", - " 2.866,\n", - " 2.866,\n", - " 2,\n", - " 3.732,\n", - " 3.732,\n", - " 2,\n", - " 2.866,\n", - " 3.732,\n", - " 3.732,\n", - " 4.5981,\n", - " 4.5981,\n", - " 3.403,\n", - " 1.788,\n", - " 1.3894,\n", - " 4.3426,\n", - " 3.9441,\n", - " 3.9441,\n", - " 4.3426,\n", - " 1.3894,\n", - " 1.788,\n", - " 2.4675,\n", - " 3.2646,\n", - " 2.3291,\n", - " 3.9441,\n", - " 4.3426,\n", - " 3.52,\n", - " 3.1215,\n", - " 4.8101,\n", - " 5.2087,\n", - " 5.2181,\n", - " 4.5981,\n", - " 3.9781\n", - " ],\n", - " \"y\": [\n", - " 0,\n", - " -1,\n", - " -1.5,\n", - " -1.5,\n", - " -2.5,\n", - " -2.5,\n", - " -3,\n", - " 0.5,\n", - " 1.5,\n", - " 2,\n", - " 3,\n", - " -0.69,\n", - " -0.9174,\n", - " -1.6077,\n", - " -1.6077,\n", - " -0.9174,\n", - " -3.0826,\n", - " -2.3923,\n", - " -2.3923,\n", - " -3.0826,\n", - " -3.475,\n", - " -3.475,\n", - " 0.31,\n", - " -0.0826,\n", - " 0.6077,\n", - " 2.0826,\n", - " 1.3923,\n", - " 1.4174,\n", - " 2.1077,\n", - " 3,\n", - " 3.62,\n", - " 3\n", - " ]\n", - " }\n", - " ]\n", - " }\n", - " ],\n", - " \"charge\": 0,\n", - " \"props\": [\n", - " {\n", - " \"urn\": {\n", - " \"label\": \"Compound\",\n", - " \"name\": \"Canonicalized\",\n", - " \"datatype\": \"uint\",\n", - " \"release\": \"2011.04.04\"\n", - " },\n", - " \"value\": {\n", - " \"ival\": 1\n", - " }\n", - " },\n", - " {\n", - " \"urn\": {\n", - " \"label\": \"Compound Complexity\",\n", - " \"datatype\": \"double\",\n", - " \"implementation\": \"E_COMPLEXITY\",\n", - " \"version\": \"3.384\",\n", - " \"software\": \"Cactvs\",\n", - " \"source\": \"xemistry.com\",\n", - " \"release\": \"2011.09.13\"\n", - " },\n", - " \"value\": {\n", - " \"fval\": 84.9\n", - " }\n", - " },\n", - " {\n", - " \"urn\": {\n", - " \"label\": \"Count\",\n", - " \"name\": \"Hydrogen Bond Acceptor\",\n", - " \"datatype\": \"uint\",\n", - " \"implementation\": \"E_NHACCEPTORS\",\n", - " \"version\": \"3.384\",\n", - " \"software\": \"Cactvs\",\n", - " \"source\": \"xemistry.com\",\n", - " \"release\": \"2011.09.13\"\n", - " },\n", - " \"value\": {\n", - " \"ival\": 1\n", - " }\n", - " },\n", - " {\n", - " \"urn\": {\n", - " \"label\": \"Count\",\n", - " \"name\": \"Hydrogen Bond Donor\",\n", - " \"datatype\": \"uint\",\n", - " \"implementation\": \"E_NHDONORS\",\n", - " \"version\": \"3.384\",\n", - " \"software\": \"Cactvs\",\n", - " \"source\": \"xemistry.com\",\n", - " \"release\": \"2011.09.13\"\n", - " },\n", - " \"value\": {\n", - " \"ival\": 1\n", - " }\n", - " },\n", - " {\n", - " \"urn\": {\n", - " \"label\": \"Count\",\n", - " \"name\": \"Rotatable Bond\",\n", - " \"datatype\": \"uint\",\n", - " \"implementation\": \"E_NROTBONDS\",\n", - " \"version\": \"3.384\",\n", - " \"software\": \"Cactvs\",\n", - " \"source\": \"xemistry.com\",\n", - " \"release\": \"2011.09.13\"\n", - " },\n", - " \"value\": {\n", - " \"ival\": 4\n", - " }\n", - " },\n", - " {\n", - " \"urn\": {\n", - " \"label\": \"Fingerprint\",\n", - " \"name\": \"SubStructure Keys\",\n", - " \"datatype\": \"fingerprint\",\n", - " \"parameters\": \"extended 2\",\n", - " \"implementation\": \"E_SCREEN\",\n", - " \"version\": \"3.384\",\n", - " \"software\": \"Cactvs\",\n", - " \"source\": \"xemistry.com\",\n", - " \"release\": \"2011.09.13\"\n", - " },\n", - " \"value\": {\n", - " \"binary\": \"00000371E0720000000000000000000000000000000000000000300000000000000000000000001C00100000000828C10004020002C000000000000000000000000000000000800800000000020080000400000010008000011000000000000000000000000000000000000000000000000000\"\n", - " }\n", - " },\n", - " {\n", - " \"urn\": {\n", - " \"label\": \"IUPAC Name\",\n", - " \"name\": \"Allowed\",\n", - " \"datatype\": \"string\",\n", - " \"version\": \"2.0.2\",\n", - " \"software\": \"LexiChem\",\n", - " \"source\": \"openeye.com\",\n", - " \"release\": \"2011.09.13\"\n", - " },\n", - " \"value\": {\n", - " \"sval\": \"N-butylcyclohexanamine\"\n", - " }\n", - " },\n", - " {\n", - " \"urn\": {\n", - " \"label\": \"IUPAC Name\",\n", - " \"name\": \"CAS-like Style\",\n", - " \"datatype\": \"string\",\n", - " \"version\": \"2.0.2\",\n", - " \"software\": \"LexiChem\",\n", - " \"source\": \"openeye.com\",\n", - " \"release\": \"2011.09.13\"\n", - " },\n", - " \"value\": {\n", - " \"sval\": \"N-butylcyclohexanamine\"\n", - " }\n", - " },\n", - " {\n", - " \"urn\": {\n", - " \"label\": \"IUPAC Name\",\n", - " \"name\": \"Preferred\",\n", - " \"datatype\": \"string\",\n", - " \"version\": \"2.0.2\",\n", - " \"software\": \"LexiChem\",\n", - " \"source\": \"openeye.com\",\n", - " \"release\": \"2011.09.13\"\n", - " },\n", - " \"value\": {\n", - " \"sval\": \"N-butylcyclohexanamine\"\n", - " }\n", - " },\n", - " {\n", - " \"urn\": {\n", - " \"label\": \"IUPAC Name\",\n", - " \"name\": \"Systematic\",\n", - " \"datatype\": \"string\",\n", - " \"version\": \"2.0.2\",\n", - " \"software\": \"LexiChem\",\n", - " \"source\": \"openeye.com\",\n", - " \"release\": \"2011.09.13\"\n", - " },\n", - " \"value\": {\n", - " \"sval\": \"N-butylcyclohexanamine\"\n", - " }\n", - " },\n", - " {\n", - " \"urn\": {\n", - " \"label\": \"IUPAC Name\",\n", - " \"name\": \"Traditional\",\n", - " \"datatype\": \"string\",\n", - " \"version\": \"2.0.2\",\n", - " \"software\": \"LexiChem\",\n", - " \"source\": \"openeye.com\",\n", - " \"release\": \"2011.09.13\"\n", - " },\n", - " \"value\": {\n", - " \"sval\": \"butyl(cyclohexyl)amine\"\n", - " }\n", - " },\n", - " {\n", - " \"urn\": {\n", - " \"label\": \"InChI\",\n", - " \"name\": \"Standard\",\n", - " \"datatype\": \"string\",\n", - " \"version\": \"1.0.3\",\n", - " \"software\": \"InChI\",\n", - " \"source\": \"nist.gov\",\n", - " \"release\": \"2011.09.13\"\n", - " },\n", - " \"value\": {\n", - " \"sval\": \"InChI=1S/C10H21N/c1-2-3-9-11-10-7-5-4-6-8-10/h10-11H,2-9H2,1H3\"\n", - " }\n", - " },\n", - " {\n", - " \"urn\": {\n", - " \"label\": \"InChIKey\",\n", - " \"name\": \"Standard\",\n", - " \"datatype\": \"string\",\n", - " \"version\": \"1.0.3\",\n", - " \"software\": \"InChI\",\n", - " \"source\": \"nist.gov\",\n", - " \"release\": \"2011.09.13\"\n", - " },\n", - " \"value\": {\n", - " \"sval\": \"VXXLEXCQCSPKFI-UHFFFAOYSA-N\"\n", - " }\n", - " },\n", - " {\n", - " \"urn\": {\n", - " \"label\": \"Log P\",\n", - " \"name\": \"XLogP3-AA\",\n", - " \"datatype\": \"double\",\n", - " \"version\": \"3.0\",\n", - " \"source\": \"sioc-ccbg.ac.cn\",\n", - " \"release\": \"2011.09.13\"\n", - " },\n", - " \"value\": {\n", - " \"fval\": 2.9\n", - " }\n", - " },\n", - " {\n", - " \"urn\": {\n", - " \"label\": \"Mass\",\n", - " \"name\": \"Exact\",\n", - " \"datatype\": \"double\",\n", - " \"version\": \"2.1\",\n", - " \"software\": \"PubChem\",\n", - " \"source\": \"ncbi.nlm.nih.gov\",\n", - " \"release\": \"2011.09.13\"\n", - " },\n", - " \"value\": {\n", - " \"fval\": 155.1674\n", - " }\n", - " },\n", - " {\n", - " \"urn\": {\n", - " \"label\": \"Molecular Formula\",\n", - " \"datatype\": \"string\",\n", - " \"version\": \"2.1\",\n", - " \"software\": \"PubChem\",\n", - " \"source\": \"ncbi.nlm.nih.gov\",\n", - " \"release\": \"2011.09.13\"\n", - " },\n", - " \"value\": {\n", - " \"sval\": \"C10H21N\"\n", - " }\n", - " },\n", - " {\n", - " \"urn\": {\n", - " \"label\": \"Molecular Weight\",\n", - " \"datatype\": \"double\",\n", - " \"version\": \"2.1\",\n", - " \"software\": \"PubChem\",\n", - " \"source\": \"ncbi.nlm.nih.gov\",\n", - " \"release\": \"2011.09.13\"\n", - " },\n", - " \"value\": {\n", - " \"fval\": 155.28044\n", - " }\n", - " },\n", - " {\n", - " \"urn\": {\n", - " \"label\": \"SMILES\",\n", - " \"name\": \"Canonical\",\n", - " \"datatype\": \"string\",\n", - " \"version\": \"1.7.4\",\n", - " \"software\": \"OEChem\",\n", - " \"source\": \"openeye.com\",\n", - " \"release\": \"2011.09.13\"\n", - " },\n", - " \"value\": {\n", - " \"sval\": \"CCCCNC1CCCCC1\"\n", - " }\n", - " },\n", - " {\n", - " \"urn\": {\n", - " \"label\": \"SMILES\",\n", - " \"name\": \"Isomeric\",\n", - " \"datatype\": \"string\",\n", - " \"version\": \"1.7.4\",\n", - " \"software\": \"OEChem\",\n", - " \"source\": \"openeye.com\",\n", - " \"release\": \"2011.09.13\"\n", - " },\n", - " \"value\": {\n", - " \"sval\": \"CCCCNC1CCCCC1\"\n", - " }\n", - " },\n", - " {\n", - " \"urn\": {\n", - " \"label\": \"Topological\",\n", - " \"name\": \"Polar Surface Area\",\n", - " \"datatype\": \"double\",\n", - " \"implementation\": \"E_TPSA\",\n", - " \"version\": \"3.384\",\n", - " \"software\": \"Cactvs\",\n", - " \"source\": \"xemistry.com\",\n", - " \"release\": \"2011.09.13\"\n", - " },\n", - " \"value\": {\n", - " \"fval\": 12\n", - " }\n", - " },\n", - " {\n", - " \"urn\": {\n", - " \"label\": \"Weight\",\n", - " \"name\": \"MonoIsotopic\",\n", - " \"datatype\": \"double\",\n", - " \"version\": \"2.1\",\n", - " \"software\": \"PubChem\",\n", - " \"source\": \"ncbi.nlm.nih.gov\",\n", - " \"release\": \"2011.09.13\"\n", - " },\n", - " \"value\": {\n", - " \"fval\": 155.1674\n", - " }\n", - " }\n", - " ],\n", - " \"count\": {\n", - " \"heavy_atom\": 11,\n", - " \"atom_chiral\": 0,\n", - " \"atom_chiral_def\": 0,\n", - " \"atom_chiral_undef\": 0,\n", - " \"bond_chiral\": 0,\n", - " \"bond_chiral_def\": 0,\n", - " \"bond_chiral_undef\": 0,\n", - " \"isotope_atom\": 0,\n", - " \"covalent_unit\": 1,\n", - " \"tautomers\": 1\n", - " }\n", - " }\n", - " ]\n", - "}\n", - "\n" - ] - } - ], - "prompt_number": 11 - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "---" - ] - }, - { - "cell_type": "heading", - "level": 1, - "metadata": {}, - "source": [ - "Test Properties" - ] - }, - { - "cell_type": "code", - "collapsed": false, - "input": [ - "pubchempy.get_properties('IsomericSMILES', rucomplex, 'name')" - ], - "language": "python", - "metadata": {}, - "outputs": [ - { - "metadata": {}, - "output_type": "pyout", - "prompt_number": 12, - "text": [ - "[{'CID': 146725,\n", - " 'IsomericSMILES': 'C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1.C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1.C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1.[Ru]'},\n", - " {'CID': 9548754,\n", - " 'IsomericSMILES': 'C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1.C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1.C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1.[Ru+2]'}]" - ] - } - ], - "prompt_number": 12 - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "---" - ] - }, - { - "cell_type": "heading", - "level": 1, - "metadata": {}, - "source": [ - "Test Synonyms" - ] - }, - { - "cell_type": "code", - "collapsed": false, - "input": [ - "pubchempy.get_synonyms(phenanthrolinesmiles, 'smiles')" - ], - "language": "python", - "metadata": {}, - "outputs": [ - { - "metadata": {}, - "output_type": "pyout", - "prompt_number": 13, - "text": [ - "[{'CID': 1318,\n", - " 'Synonym': ['1,10-phenanthroline',\n", - " 'o-phenanthroline',\n", - " '66-71-7',\n", - " '4,5-diazaphenanthrene',\n", - " '1,10-o-phenanthroline',\n", - " '2-phenanthroline',\n", - " 'orthophenanthroline',\n", - " 'beta-phenanthroline',\n", - " '1,10-Phenanthroline monohydrate',\n", - " 'phen',\n", - " '.beta.-Phenanthroline',\n", - " 'CHEBI:44975',\n", - " '[1,10]phenanthroline',\n", - " '1,10-Fenanthrolin [Czech]',\n", - " '1,10-Phenanthroline anhydrous',\n", - " 'CCRIS 4855',\n", - " 'NSC 4265',\n", - " 'EINECS 200-629-2',\n", - " 'NSC 203545',\n", - " 'NSC4265',\n", - " 'DSSTox_CID_5857',\n", - " 'pyridino[3,2-h]quinoline',\n", - " 'DSSTox_RID_77950',\n", - " 'DSSTox_GSID_25857',\n", - " 'AA-860/25004133',\n", - " '3829-86-5',\n", - " 'MLS002701886',\n", - " 'CAS-66-71-7',\n", - " 'PHN',\n", - " 'SMR000058190',\n", - " 'copper phenanthroline',\n", - " 'NSC-4265',\n", - " 'O-PHE',\n", - " '(OP)2Cu(I)',\n", - " 'Activ-8',\n", - " '1,10-Fenanthroline',\n", - " 'ACMC-209nwd',\n", - " 'SureCN8312',\n", - " 'AC1Q2ARN',\n", - " 'Lopac-P-9375',\n", - " 'AC1L1B7N',\n", - " 'NCIStruc1_000192',\n", - " 'NCIStruc2_000199',\n", - " 'Lopac0_000985',\n", - " 'KSC241K8T',\n", - " 'MLS000069797',\n", - " '131377_ALDRICH',\n", - " '33510_RIEDEL',\n", - " 'ARONIS014409',\n", - " 'CHEMBL415879',\n", - " 'P9375_SIAL',\n", - " '77500_FLUKA',\n", - " 'WLN: T B666 CN NNJ',\n", - " 'C12H8N2',\n", - " 'NCI4265',\n", - " 'MolPort-000-884-337',\n", - " '22802-96-6 (hydrochloride)',\n", - " '33510_SIAL',\n", - " 'HMS2234D03',\n", - " 'HMS3263E11',\n", - " '16561-55-0 (zinc salt)',\n", - " '21532-74-1 (monoperchlorate)',\n", - " '320056_SIAL',\n", - " '3829-86-5 (mono-hydrochloride)',\n", - " 'Tox21_201998',\n", - " 'Tox21_303111',\n", - " 'ANW-35243',\n", - " 'CCG-38059',\n", - " 'LS-284',\n", - " 'NCGC00013043',\n", - " 'NSC203545',\n", - " 'SBB089685',\n", - " 'STL069281',\n", - " 'ZINC00164363',\n", - " 'AKOS000281773',\n", - " 'AG-C-82923',\n", - " 'AG-G-51745',\n", - " 'AG-L-66945',\n", - " 'DB02365',\n", - " 'LP00985',\n", - " 'MCULE-2911225521',\n", - " 'NSC-203545',\n", - " 'NCGC00013043-02',\n", - " 'NCGC00013043-03',\n", - " 'NCGC00013043-04',\n", - " 'NCGC00013043-05',\n", - " 'NCGC00013043-06',\n", - " 'NCGC00013043-07',\n", - " 'NCGC00013043-08',\n", - " 'NCGC00013043-09',\n", - " 'NCGC00013043-10',\n", - " 'NCGC00091201-01',\n", - " 'NCGC00091201-02',\n", - " 'NCGC00091201-03',\n", - " 'NCGC00091201-04',\n", - " 'NCGC00257123-01',\n", - " 'NCGC00259547-01',\n", - " 'AC-18353',\n", - " 'AK-27000',\n", - " 'K835',\n", - " 'NCI60_003976',\n", - " 'AB1003025',\n", - " 'TL8004718',\n", - " 'EU-0100985',\n", - " 'FT-0660636',\n", - " 'P0221',\n", - " 'P0879',\n", - " 'P1826',\n", - " 'ST45051101',\n", - " 'C-1044',\n", - " 'C00604',\n", - " 'M-2608',\n", - " 'P 9375',\n", - " 'A835532',\n", - " 'CU-00000000156-1',\n", - " 'I14-1787',\n", - " 'T0400-3749',\n", - " \"1,10-o-Phenanthroline;4,5-Diazaphenanthrene;A'A|Afas-Phenanthroline;phenanthroline;\",\n", - " 'InChI=1/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8']}]" - ] - } - ], - "prompt_number": 13 - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "---" - ] - }, - { - "cell_type": "heading", - "level": 1, - "metadata": {}, - "source": [ - "Test Compounds" - ] - }, - { - "cell_type": "code", - "collapsed": false, - "input": [ - "c = pubchempy.Compound.from_cid(1)\n", - "print(c.cid)\n", - "print(c.record)\n", - "print(c.atoms)\n", - "print(c.bonds)\n", - "print(c.charge)\n", - "print(c.molecular_formula)\n", - "print(c.molecular_weight)\n", - "print(c.canonical_smiles)\n", - "print(c.isomeric_smiles)\n", - "print(c.inchi)\n", - "print(c.inchikey)\n", - "print(c.iupac_name)\n", - "print(c.xlogp)\n", - "print(c.exact_mass)\n", - "print(c.monoisotopic_mass)\n", - "print(c.tpsa)\n", - "print(c.complexity)\n", - "print(c.h_bond_donor_count)\n", - "print(c.h_bond_acceptor_count)\n", - "print(c.rotatable_bond_count)\n", - "print(c.fingerprint)\n", - "print(c.heavy_atom_count)\n", - "print(c.isotope_atom_count)\n", - "print(c.atom_stereo_count)\n", - "print(c.defined_atom_stereo_count)\n", - "print(c.undefined_atom_stereo_count)\n", - "print(c.bond_stereo_count)\n", - "print(c.defined_bond_stereo_count)\n", - "print(c.undefined_bond_stereo_count)\n", - "print(c.covalent_unit_count)\n", - "print(c.coordinate_type)" - ], - "language": "python", - "metadata": {}, - "outputs": [ - { - "output_type": "stream", - "stream": "stdout", - "text": [ - "1\n", - "{'props': [{'urn': {'release': '2011.04.04', 'datatype': 'uint', 'label': 'Compound', 'name': 'Canonicalized'}, 'value': {'ival': 1}}, {'urn': {'release': '2011.09.13', 'datatype': 'double', 'software': 'Cactvs', 'version': '3.384', 'label': 'Compound Complexity', 'source': 'xemistry.com', 'implementation': 'E_COMPLEXITY'}, 'value': {'fval': 214}}, {'urn': {'release': '2011.09.13', 'datatype': 'uint', 'label': 'Count', 'version': '3.384', 'software': 'Cactvs', 'source': 'xemistry.com', 'implementation': 'E_NHACCEPTORS', 'name': 'Hydrogen Bond Acceptor'}, 'value': {'ival': 4}}, {'urn': {'release': '2011.09.13', 'datatype': 'uint', 'label': 'Count', 'version': '3.384', 'software': 'Cactvs', 'source': 'xemistry.com', 'implementation': 'E_NHDONORS', 'name': 'Hydrogen Bond Donor'}, 'value': {'ival': 0}}, {'urn': {'release': '2011.09.13', 'datatype': 'uint', 'label': 'Count', 'version': '3.384', 'software': 'Cactvs', 'source': 'xemistry.com', 'implementation': 'E_NROTBONDS', 'name': 'Rotatable Bond'}, 'value': {'ival': 5}}, {'urn': {'release': '2011.09.13', 'datatype': 'fingerprint', 'label': 'Fingerprint', 'version': '3.384', 'software': 'Cactvs', 'source': 'xemistry.com', 'implementation': 'E_SCREEN', 'parameters': 'extended 2', 'name': 'SubStructure Keys'}, 'value': {'binary': '00000371E0723800000000000000000000000000000000000000000000000000000000000000001E00000000000814E180060208030004000800009008000000000000000000010800000200140080000700000520001000002400000000000000000000000000000000000000000000000000'}}, {'urn': {'release': '2011.09.13', 'datatype': 'string', 'software': 'LexiChem', 'version': '2.0.2', 'label': 'IUPAC Name', 'source': 'openeye.com', 'name': 'Allowed'}, 'value': {'sval': '3-acetoxy-4-(trimethylammonio)butanoate'}}, {'urn': {'release': '2011.09.13', 'datatype': 'string', 'software': 'LexiChem', 'version': '2.0.2', 'label': 'IUPAC Name', 'source': 'openeye.com', 'name': 'CAS-like Style'}, 'value': {'sval': '3-acetyloxy-4-(trimethylammonio)butanoate'}}, {'urn': {'release': '2011.09.13', 'datatype': 'string', 'software': 'LexiChem', 'version': '2.0.2', 'label': 'IUPAC Name', 'source': 'openeye.com', 'name': 'Preferred'}, 'value': {'sval': '3-acetyloxy-4-(trimethylazaniumyl)butanoate'}}, {'urn': {'release': '2011.09.13', 'datatype': 'string', 'software': 'LexiChem', 'version': '2.0.2', 'label': 'IUPAC Name', 'source': 'openeye.com', 'name': 'Systematic'}, 'value': {'sval': '3-acetyloxy-4-(trimethylazaniumyl)butanoate'}}, {'urn': {'release': '2011.09.13', 'datatype': 'string', 'software': 'LexiChem', 'version': '2.0.2', 'label': 'IUPAC Name', 'source': 'openeye.com', 'name': 'Traditional'}, 'value': {'sval': '3-acetoxy-4-(trimethylammonio)butyrate'}}, {'urn': {'release': '2011.09.13', 'datatype': 'string', 'software': 'InChI', 'version': '1.0.3', 'label': 'InChI', 'source': 'nist.gov', 'name': 'Standard'}, 'value': {'sval': 'InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3'}}, {'urn': {'release': '2011.09.13', 'datatype': 'string', 'software': 'InChI', 'version': '1.0.3', 'label': 'InChIKey', 'source': 'nist.gov', 'name': 'Standard'}, 'value': {'sval': 'RDHQFKQIGNGIED-UHFFFAOYSA-N'}}, {'urn': {'release': '2011.09.13', 'datatype': 'double', 'label': 'Log P', 'version': '3.0', 'source': 'sioc-ccbg.ac.cn', 'name': 'XLogP3-AA'}, 'value': {'fval': 0.4}}, {'urn': {'release': '2011.09.13', 'datatype': 'double', 'software': 'PubChem', 'version': '2.1', 'label': 'Mass', 'source': 'ncbi.nlm.nih.gov', 'name': 'Exact'}, 'value': {'fval': 203.115758}}, {'urn': {'release': '2011.09.13', 'datatype': 'string', 'software': 'PubChem', 'version': '2.1', 'label': 'Molecular Formula', 'source': 'ncbi.nlm.nih.gov'}, 'value': {'sval': 'C9H17NO4'}}, {'urn': {'release': '2011.09.13', 'datatype': 'double', 'software': 'PubChem', 'version': '2.1', 'label': 'Molecular Weight', 'source': 'ncbi.nlm.nih.gov'}, 'value': {'fval': 203.23558}}, {'urn': {'release': '2011.09.13', 'datatype': 'string', 'software': 'OEChem', 'version': '1.7.4', 'label': 'SMILES', 'source': 'openeye.com', 'name': 'Canonical'}, 'value': {'sval': 'CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C'}}, {'urn': {'release': '2011.09.13', 'datatype': 'string', 'software': 'OEChem', 'version': '1.7.4', 'label': 'SMILES', 'source': 'openeye.com', 'name': 'Isomeric'}, 'value': {'sval': 'CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C'}}, {'urn': {'release': '2011.09.13', 'datatype': 'double', 'label': 'Topological', 'version': '3.384', 'software': 'Cactvs', 'source': 'xemistry.com', 'implementation': 'E_TPSA', 'name': 'Polar Surface Area'}, 'value': {'fval': 66.4}}, {'urn': {'release': '2011.09.13', 'datatype': 'double', 'software': 'PubChem', 'version': '2.1', 'label': 'Weight', 'source': 'ncbi.nlm.nih.gov', 'name': 'MonoIsotopic'}, 'value': {'fval': 203.115758}}], 'atoms': {'charge': [{'aid': 2, 'value': -1}, {'aid': 5, 'value': 1}], 'aid': [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31], 'element': ['o', 'o', 'o', 'o', 'n', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'c', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h']}, 'id': {'id': {'cid': 1}}, 'charge': 0, 'stereo': [{'tetrahedral': {'top': 6, 'type': 'tetrahedral', 'below': 17, 'parity': 'any', 'bottom': 11, 'above': 1, 'center': 7}}], 'count': {'bond_chiral_undef': 0, 'atom_chiral': 1, 'heavy_atom': 14, 'isotope_atom': 0, 'tautomers': 1, 'bond_chiral_def': 0, 'atom_chiral_undef': 1, 'bond_chiral': 0, 'atom_chiral_def': 0, 'covalent_unit': 1}, 'bonds': {'aid1': [1, 1, 2, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 13, 14, 14, 14], 'aid2': [7, 13, 12, 12, 13, 6, 8, 9, 10, 7, 15, 16, 11, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 12, 27, 28, 14, 29, 30, 31], 'order': ['single', 'single', 'single', 'double', 'double', 'single', 'single', 'single', 'single', 'single', 'single', 'single', 'single', 'single', 'single', 'single', 'single', 'single', 'single', 'single', 'single', 'single', 'single', 'single', 'single', 'single', 'single', 'single', 'single', 'single']}, 'coords': [{'aid': [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31], 'conformers': [{'style': {'aid1': [7], 'aid2': [6], 'annotation': ['wavy']}, 'x': [2.866, 2.866, 2, 3.732, 5.4641, 4.5981, 3.732, 6.3301, 5.9641, 4.9641, 3.732, 2.866, 2.866, 2, 4.9966, 4.1996, 3.732, 6.0201, 6.8671, 6.6401, 6.501, 6.2741, 5.4272, 4.4272, 4.6541, 5.501, 3.9441, 4.3426, 2.31, 1.4631, 1.69], 'y': [0.75, -2.25, -0.75, 2.25, 0.25, 0.75, 0.25, -0.25, 1.116, -0.616, -0.75, -1.25, 1.75, 2.25, 1.225, 1.225, 0.87, -0.7869, -0.56, 0.2869, 0.806, 1.653, 1.426, -0.306, -1.153, -0.926, -1.3326, -0.6423, 2.7869, 2.56, 1.7131]}], 'type': ['twod', 'computed', 'units-unknown']}]}\n", - "[{'x': 2.866, 'y': 0.75, 'element': 'o'}, {'x': 2.866, 'y': -2.25, 'element': 'o'}, {'charge': -1, 'x': 2, 'y': -0.75, 'element': 'o'}, {'x': 3.732, 'y': 2.25, 'element': 'o'}, {'x': 5.4641, 'y': 0.25, 'element': 'n'}, {'charge': 1, 'x': 4.5981, 'y': 0.75, 'element': 'c'}, {'x': 3.732, 'y': 0.25, 'element': 'c'}, {'x': 6.3301, 'y': -0.25, 'element': 'c'}, {'x': 5.9641, 'y': 1.116, 'element': 'c'}, {'x': 4.9641, 'y': -0.616, 'element': 'c'}, {'x': 3.732, 'y': -0.75, 'element': 'c'}, {'x': 2.866, 'y': -1.25, 'element': 'c'}, {'x': 2.866, 'y': 1.75, 'element': 'c'}, {'x': 2, 'y': 2.25, 'element': 'c'}, {'x': 4.9966, 'y': 1.225, 'element': 'h'}, {'x': 4.1996, 'y': 1.225, 'element': 'h'}, {'x': 3.732, 'y': 0.87, 'element': 'h'}, {'x': 6.0201, 'y': -0.7869, 'element': 'h'}, {'x': 6.8671, 'y': -0.56, 'element': 'h'}, {'x': 6.6401, 'y': 0.2869, 'element': 'h'}, {'x': 6.501, 'y': 0.806, 'element': 'h'}, {'x': 6.2741, 'y': 1.653, 'element': 'h'}, {'x': 5.4272, 'y': 1.426, 'element': 'h'}, {'x': 4.4272, 'y': -0.306, 'element': 'h'}, {'x': 4.6541, 'y': -1.153, 'element': 'h'}, {'x': 5.501, 'y': -0.926, 'element': 'h'}, {'x': 3.9441, 'y': -1.3326, 'element': 'h'}, {'x': 4.3426, 'y': -0.6423, 'element': 'h'}, {'x': 2.31, 'y': 2.7869, 'element': 'h'}, {'x': 1.4631, 'y': 2.56, 'element': 'h'}, {'x': 1.69, 'y': 1.7131, 'element': 'h'}]\n", - "[{'aid1': 1, 'aid2': 7, 'order': 'single'}, {'aid1': 1, 'aid2': 13, 'order': 'single'}, {'aid1': 2, 'aid2': 12, 'order': 'single'}, {'aid1': 3, 'aid2': 12, 'order': 'double'}, {'aid1': 4, 'aid2': 13, 'order': 'double'}, {'aid1': 5, 'aid2': 6, 'order': 'single'}, {'aid1': 5, 'aid2': 8, 'order': 'single'}, {'aid1': 5, 'aid2': 9, 'order': 'single'}, {'aid1': 5, 'aid2': 10, 'order': 'single'}, {'aid1': 6, 'style': 'wavy', 'aid2': 7, 'order': 'single'}, {'aid1': 6, 'aid2': 15, 'order': 'single'}, {'aid1': 6, 'aid2': 16, 'order': 'single'}, {'aid1': 7, 'aid2': 11, 'order': 'single'}, {'aid1': 7, 'aid2': 17, 'order': 'single'}, {'aid1': 8, 'aid2': 18, 'order': 'single'}, {'aid1': 8, 'aid2': 19, 'order': 'single'}, {'aid1': 8, 'aid2': 20, 'order': 'single'}, {'aid1': 9, 'aid2': 21, 'order': 'single'}, {'aid1': 9, 'aid2': 22, 'order': 'single'}, {'aid1': 9, 'aid2': 23, 'order': 'single'}, {'aid1': 10, 'aid2': 24, 'order': 'single'}, {'aid1': 10, 'aid2': 25, 'order': 'single'}, {'aid1': 10, 'aid2': 26, 'order': 'single'}, {'aid1': 11, 'aid2': 12, 'order': 'single'}, {'aid1': 11, 'aid2': 27, 'order': 'single'}, {'aid1': 11, 'aid2': 28, 'order': 'single'}, {'aid1': 13, 'aid2': 14, 'order': 'single'}, {'aid1': 14, 'aid2': 29, 'order': 'single'}, {'aid1': 14, 'aid2': 30, 'order': 'single'}, {'aid1': 14, 'aid2': 31, 'order': 'single'}]\n", - "0\n", - "C9H17NO4\n", - "203.23558\n", - "CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C\n", - "CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C\n", - "InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3\n", - "RDHQFKQIGNGIED-UHFFFAOYSA-N\n", - "3-acetyloxy-4-(trimethylazaniumyl)butanoate\n", - "0.4\n", - "203.115758\n", - "203.115758\n", - "66.4\n", - "214\n", - "0\n", - "4\n", - "5\n", - "00000371E0723800000000000000000000000000000000000000000000000000000000000000001E00000000000814E180060208030004000800009008000000000000000000010800000200140080000700000520001000002400000000000000000000000000000000000000000000000000\n", - "14\n", - "0\n", - "1\n", - "0\n", - "1\n", - "0\n", - "0\n", - "0\n", - "1\n", - "2d\n" - ] - } - ], - "prompt_number": 14 - }, - { - "cell_type": "code", - "collapsed": false, - "input": [ - "c = pubchempy.Compound.from_cid(1, record_type='3d')\n", - "print(c.volume_3d)\n", - "print(c.multipoles_3d)\n", - "print(c.conformer_rmsd_3d)\n", - "print(c.effective_rotor_count_3d)\n", - "print(c.pharmacophore_features_3d)\n", - "print(c.mmff94_partial_charges_3d)\n", - "print(c.mmff94_energy_3d)\n", - "print(c.conformer_id_3d)\n", - "print(c.shape_selfoverlap_3d)\n", - "print(c.feature_selfoverlap_3d)\n", - "print(c.shape_fingerprint_3d)\n", - "print(c.coordinate_type)" - ], - "language": "python", - "metadata": {}, - "outputs": [ - { - "output_type": "stream", - "stream": "stdout", - "text": [ - "160.7\n", - "[259.66, 4.28, 3.04, 1.21, 1.75, 2.55, 0.16, -3.13, -0.22, -2.18, -0.56, 0.21, 0.17, 0.09]\n", - "0.6\n", - "6\n", - "['5', '1 2 acceptor', '1 3 acceptor', '1 4 acceptor', '1 5 cation', '3 2 3 12 anion']\n", - "['14', '1 -0.43', '10 0.5', '11 -0.11', '12 0.91', '13 0.66', '14 0.06', '2 -0.9', '3 -0.9', '4 -0.57', '5 -1.01', '6 0.5', '7 0.28', '8 0.5', '9 0.5']\n", - "37.801\n", - "0000000100000002\n", - "494.342\n", - "25.427\n", - "['1 1 17907859857256425260', '13132413 78 18339935856441330356', '16945 1 18127404777055172104', '17841504 4 18338806718360982307', '18410436 195 18412821378365737484', '20361792 2 18413103948606886951', '20645477 70 18193836175106948431', '20653091 64 18337681930618404851', '20711985 327 18273495675867710310', '20711985 344 18052533275153547866', '21041028 32 18342473533857807689', '21061003 4 18410298003707379195', '21524375 3 17335906067529293413', '22112679 90 18128282041358100696', '23419403 2 17977062926062270852', '23552423 10 18193564595396549919', '23557571 272 18127697028774774262', '23598294 1 17832149325056171186', '2748010 2 18339911658547624660', '305870 269 17981602981145137625', '31174 14 18192722361058170003', '528862 383 18124596637411617035', '7364860 26 18197783412505576099', '81228 2 18051694343465326048', '81539 233 17831573545929999781']\n", - "3d\n" - ] - } - ], - "prompt_number": 15 - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "---" - ] - }, - { - "cell_type": "heading", - "level": 1, - "metadata": {}, - "source": [ - "Test Cids, Sids and Aids" - ] - }, - { - "cell_type": "code", - "collapsed": false, - "input": [ - "pubchempy.get_cids('Aspirin', 'name', 'substance')" - ], - "language": "python", - "metadata": {}, - "outputs": [ - { - "metadata": {}, - "output_type": "pyout", - "prompt_number": 16, - "text": [ - "[{'CID': [2244], 'SID': 4594},\n", - " {'CID': [2244], 'SID': 87798},\n", - " {'CID': [2244], 'SID': 476106},\n", - " {'CID': [2244], 'SID': 602429},\n", - " {'CID': [2244], 'SID': 840714},\n", - " {'CID': [2244], 'SID': 7978731},\n", - " {'CID': [2244], 'SID': 8149208},\n", - " {'CID': [2244], 'SID': 10396336},\n", - " {'CID': [2244], 'SID': 10524572},\n", - " {'CID': [2244], 'SID': 24278218},\n", - " {'CID': [2244], 'SID': 24714725},\n", - " {'CID': [2244], 'SID': 24890623},\n", - " {'CID': [2244], 'SID': 24890723},\n", - " {'CID': [2244], 'SID': 24891140},\n", - " {'CID': [2244], 'SID': 46505803},\n", - " {'CID': [2244], 'SID': 48413237},\n", - " {'CID': [2244], 'SID': 48415582},\n", - " {'CID': [2244], 'SID': 49846175},\n", - " {'CID': [2244], 'SID': 49854366},\n", - " {'CID': [2244], 'SID': 50796606},\n", - " {'CID': [2244], 'SID': 53788943},\n", - " {'CID': [2244], 'SID': 56312834},\n", - " {'CID': [2244], 'SID': 56313577},\n", - " {'CID': [2244], 'SID': 85083307},\n", - " {'CID': [2244], 'SID': 93166276},\n", - " {'CID': [2244], 'SID': 103164874},\n", - " {'CID': [2244], 'SID': 125334654},\n", - " {'CID': [2244], 'SID': 126524194},\n", - " {'CID': [2244], 'SID': 127261326},\n", - " {'CID': [2244], 'SID': 127261327},\n", - " {'CID': [2244], 'SID': 127261328},\n", - " {'CID': [2244], 'SID': 127261329},\n", - " {'CID': [2244], 'SID': 127261330},\n", - " {'CID': [2244], 'SID': 127261331},\n", - " {'CID': [2244], 'SID': 127261332},\n", - " {'CID': [2244], 'SID': 127261333},\n", - " {'CID': [2244], 'SID': 127261334},\n", - " {'CID': [2244], 'SID': 127261335},\n", - " {'CID': [2244], 'SID': 127261336},\n", - " {'CID': [2244], 'SID': 127261337},\n", - " {'CID': [2244], 'SID': 127261338},\n", - " {'CID': [2244], 'SID': 127261339},\n", - " {'CID': [2244], 'SID': 127261340},\n", - " {'CID': [2244], 'SID': 127261341},\n", - " {'CID': [2244], 'SID': 127261342},\n", - " {'CID': [2244], 'SID': 127261343},\n", - " {'CID': [2244], 'SID': 127261344},\n", - " {'CID': [2244], 'SID': 127261345},\n", - " {'CID': [2244], 'SID': 127261346},\n", - " {'CID': [2244], 'SID': 127261347},\n", - " {'CID': [2244], 'SID': 127261348},\n", - " {'CID': [2244], 'SID': 127261349},\n", - " {'CID': [2244], 'SID': 127261350},\n", - " {'CID': [2244], 'SID': 134338122},\n", - " {'CID': [2244], 'SID': 134971785},\n", - " {'CID': [2244], 'SID': 144074910},\n", - " {'CID': [2244], 'SID': 144203627},\n", - " {'CID': [2244], 'SID': 144209315},\n", - " {'CID': [2244], 'SID': 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"---" - ] - }, - { - "cell_type": "heading", - "level": 1, - "metadata": {}, - "source": [ - "Test Assays" - ] - }, - { - "cell_type": "code", - "collapsed": false, - "input": [ - "pubchempy.get_assays(1, sid='67107,67121,67122')[0].record" - ], - "language": "python", - "metadata": {}, - "outputs": [ - { - "metadata": {}, - "output_type": "pyout", - "prompt_number": 21, - "text": [ - "{'assay': {'descr': {'activity_outcome_method': 'confirmatory',\n", - " 'aid': {'id': 1, 'version': 1},\n", - " 'aid_source': {'db': {'date': {'std': {'day': 15,\n", - " 'month': 8,\n", - " 'year': 2004}},\n", - " 'name': 'DTP/NCI',\n", - " 'source_id': {'str': 'NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line'}}},\n", - " 'comment': ['These data are a subset of the data from the NCI human tumor cell line screen. Compounds are identified by the NCI NSC number. In the NCI numbering system, NCI-H23 is panel number 1, cell number 1',\n", - " 'Basically compounds with LogGI50 (unit M) less than -6 were considered as active. Activity score was based on increasing values of -LogGI50.'],\n", - " 'description': [\"Growth inhibition of the NCI-H23 human Non-Small Cell Lung tumor cell line is measured as a screen for anti-cancer activity. Cells are grown in 96 well plates and exposed to the test compound for 48 hours. Compounds are tested at 5 different concentrations and three endpoints are estimated from this dose response curve: GI50, concentration required for 50% inhibition of growth, TGI, the concentration requires for complete inhibition of growth, and LC50, the concentration required for 50% reduction in cell number. These estimates are done by simple linear interpolation between the concentrations that surround the approriate level. If a compound doesn't cause inhibition to the appropriate level, the endpoint is set to the highest concentration tested. \"],\n", - " 'name': 'NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line',\n", - " 'results': [{'description': ['Log of the GI50 result, unit: M.'],\n", - " 'name': 'loggi50',\n", - " 'tid': 1,\n", - " 'transform': 'log',\n", - " 'type': 'float',\n", - " 'unit': 'm'},\n", - " {'description': ['Log of the GI50 result, unit: ug/mL.'],\n", - " 'name': 'loggi50',\n", - " 'tid': 2,\n", - " 'transform': 'log',\n", - " 'type': 'float',\n", - " 'unit': 'ugml'},\n", - " {'description': ['Log of the GI50 result, unit: Volumetric.'],\n", - " 'name': 'loggi50',\n", - " 'sunit': 'v',\n", - " 'tid': 3,\n", - " 'transform': 'log',\n", - " 'type': 'float'},\n", - " {'description': ['Number of tests averaged for the GI50 value for this NSC and cell line.'],\n", - " 'name': 'indngi50',\n", - " 'tid': 4,\n", - " 'type': 'int'},\n", - " {'description': ['Standard Deviation of the Log10 of the GI50 result averaged across all tests for this NSC and cell line.'],\n", - " 'name': 'stddevgi50',\n", - " 'tid': 5,\n", - " 'transform': 'log',\n", - " 'type': 'float'},\n", - " {'description': ['Log of the TGI result, unit: M.'],\n", - " 'name': 'logtgi',\n", - " 'tid': 6,\n", - " 'transform': 'log',\n", - " 'type': 'float',\n", - " 'unit': 'm'},\n", - " {'description': ['Log of the TGI result, unit: ug/mL.'],\n", - " 'name': 'logtgi',\n", - " 'tid': 7,\n", - " 'transform': 'log',\n", - " 'type': 'float',\n", - " 'unit': 'ugml'},\n", - " {'description': ['Log of the TGI result, unit: Volumetric.'],\n", - " 'name': 'logtgi',\n", - " 'sunit': 'v',\n", - " 'tid': 8,\n", - " 'transform': 'log',\n", - " 'type': 'float'},\n", - " {'description': ['Number of tests averaged for the TGI value for this NSC and cell line.'],\n", - " 'name': 'indntgi',\n", - " 'tid': 9,\n", - " 'type': 'int'},\n", - " {'description': ['Standard Deviation of the Log10 of the TGI result averaged across all tests for this NSC and cell line.'],\n", - " 'name': 'stddevtgi',\n", - " 'tid': 10,\n", - " 'transform': 'log',\n", - " 'type': 'float'}],\n", - " 'revision': 1,\n", - " 'xref': [{'xref': {'dburl': 'http://dtp.nci.nih.gov/'}},\n", - " {'xref': {'asurl': 'http://dtp.nci.nih.gov/branches/btb/ivclsp.html'}},\n", - " {'xref': {'pmid': 3335022}},\n", - " {'xref': {'pmid': 1462164}},\n", - " {'xref': {'pmid': 3051021}}]}},\n", - " 'data': [{'data': [{'tid': 1, 'value': {'fval': -4}},\n", - " {'tid': 4, 'value': {'ival': 1}},\n", - " {'tid': 5, 'value': {'fval': 0}},\n", - " {'tid': 6, 'value': {'fval': -4}},\n", - " {'tid': 9, 'value': {'ival': 1}},\n", - " {'tid': 10, 'value': {'fval': 0}}],\n", - " 'date': {'std': {'day': 10, 'month': 8, 'year': 2005}},\n", - " 'outcome': 'inactive',\n", - " 'rank': 40,\n", - " 'sid': 67107,\n", - " 'sid_source': {'db': {'name': 'DTP/NCI', 'source_id': {'str': '171'}}},\n", - " 'url': 'http://dtp.nci.nih.gov/dtpstandard/servlet/doseresponse?searchtype=NSC&searchlist=171&systemname=NCI+Cancer&idn1=1&idn2=1',\n", - " 'version': 1},\n", - " {'data': [{'tid': 1, 'value': {'fval': -7.287}},\n", - " {'tid': 4, 'value': {'ival': 2}},\n", - " {'tid': 5, 'value': {'fval': 0.308}},\n", - " {'tid': 6, 'value': {'fval': -6.027}},\n", - " {'tid': 9, 'value': {'ival': 2}},\n", - " {'tid': 10, 'value': {'fval': 0.099}}],\n", - " 'date': {'std': {'day': 10, 'month': 8, 'year': 2005}},\n", - " 'outcome': 'active',\n", - " 'rank': 73,\n", - " 'sid': 67121,\n", - " 'sid_source': {'db': {'name': 'DTP/NCI', 'source_id': {'str': '185'}}},\n", - " 'url': 'http://dtp.nci.nih.gov/dtpstandard/servlet/doseresponse?searchtype=NSC&searchlist=185&systemname=NCI+Cancer&idn1=1&idn2=1',\n", - " 'version': 1},\n", - " {'data': [{'tid': 1, 'value': {'fval': -4.688}},\n", - " {'tid': 4, 'value': {'ival': 5}},\n", - " {'tid': 5, 'value': {'fval': 0.194}},\n", - " {'tid': 6, 'value': {'fval': -4.146}},\n", - " {'tid': 9, 'value': {'ival': 5}},\n", - " {'tid': 10, 'value': {'fval': 0.261}}],\n", - " 'date': {'std': {'day': 10, 'month': 8, 'year': 2005}},\n", - " 'outcome': 'inactive',\n", - " 'rank': 47,\n", - " 'sid': 67122,\n", - " 'sid_source': {'db': {'name': 'DTP/NCI', 'source_id': {'str': '186'}}},\n", - " 'url': 'http://dtp.nci.nih.gov/dtpstandard/servlet/doseresponse?searchtype=NSC&searchlist=186&systemname=NCI+Cancer&idn1=1&idn2=1',\n", - " 'version': 1}]}" - ] - } - ], - "prompt_number": 21 - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "---" - ] - }, - { - "cell_type": "heading", - "level": 1, - "metadata": {}, - "source": [ - "Test Substructure" - ] - }, - { - "cell_type": "code", - "collapsed": false, - "input": [ - "pubchempy.get_compounds('C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1', 'smiles', searchtype='substructure', listkey_count=3)" - ], - "language": "python", - "metadata": {}, - "outputs": [ - { - "metadata": {}, - "output_type": "pyout", - "prompt_number": 22, - "text": [ - "[Compound(1318), Compound(21226), Compound(26904)]" - ] - } - ], - "prompt_number": 22 - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "---" - ] - }, - { - "cell_type": "heading", - "level": 1, - "metadata": {}, - "source": [ - "Test Equality" - ] - }, - { - "cell_type": "code", - "collapsed": false, - "input": [ - "print(pubchempy.Compound.from_cid(241) == pubchempy.Compound.from_cid(241))" - ], - "language": "python", - "metadata": {}, - "outputs": [ - { - "output_type": "stream", - "stream": "stdout", - "text": [ - "True\n" - ] - } - ], - "prompt_number": 23 - }, - { - "cell_type": "code", - "collapsed": false, - "input": [ - "print(pubchempy.get_compounds('Benzene', 'name')[0] == pubchempy.get_compounds('c1ccccc1', 'smiles')[0])" - ], - "language": "python", - "metadata": {}, - "outputs": [ - { - "output_type": "stream", - "stream": "stdout", - "text": [ - "True\n" - ] - } - ], - "prompt_number": 24 - }, - { - "cell_type": "markdown", - "metadata": {}, - "source": [ - "---" - ] - } - ], - "metadata": {} - } - ] -} \ No newline at end of file