chembldb for python
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examples
pychembldb
tests
utils
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MANIFEST.in
README.rst
setup.cfg
setup.py

README.rst

pychembldb

pychembldb is a Python interface for ChEMBLdb

Requirements

  • Python 2.7 or later (not support 3.x)
  • MySQL-python >= 1.2.4 or psycopg2 >= 2.5.1
  • SQLAlchemy >= 0.8.0b2

ChEMBLdb

  • pychembldb-0.1.x support chembl_14
  • pychembldb-0.2.x support chembl_15 and chembl_16
  • pychembldb-0.3.x support chembl_17,18,19

Setup

Install

pip install pychembldb

or install from github

git clone https://github.com/kzfm/pychembldb.git
cd pychembldb
sudo python setup.py install

Setting up engine_url

if you change engine_url, you should set CHEMBL_URI environment variable (default:mysql://root@localhost/chembl_18)

ex) PostgreSQL

export CHEMBL_URI="postgresql+psycopg2://localhost/chembl_18"

or

export CHEMBL_URI="postgresql+psycopg2://USER:PASSWORD@localhost/chembl_18"

Basic Usage

from pychembldb import *
for target in chembldb.query(Target).filter_by(pref_name="Tyrosine-protein kinase ABL"):
    for assay in target.assays:
        for activity in assay.activities:
            print activity.published_value, activity.compound.molecule.structure.standard_inchi_key

Examples

filter activities and compound structures by Target(Protein).

from pychembldb import *
for target in chembldb.query(Target).filter_by(pref_name="Tyrosine-protein kinase ABL"):
    for assay in target.assays:
        for activity in assay.activities:
            print activity.published_value, activity.compound.molecule.structure.standard_inchi_key

Search activities and compound structures from Journal-ID(doi).

for journal in chembldb.query(Doc).filter_by(doi="10.1016/S0960-894X(01)80693-4"):
    for assay in journal.assays:
        for activity in assay.activities:
            print activity.published_value, activity.compound.molecule.structure.standard_inchi_key

Get SMILES from Molecule synonyms.

chembldb.query(MoleculeSynonym).filter_by(synonyms="Gleevec").first().molecule.structure.canonical_smiles
# 'CN1CCN(Cc2ccc(cc2)C(=O)Nc3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3)CC1'

Count the number of MedChem Friendly Compounds.

chembldb.query(CompoundProperty).filter_by(med_chem_friendly='Y').count()

See also.

History

0.3.6 (2014-09-02)

  • Support ChEMBLdb 19

0.3.4 (2014-06-07)

  • Update document
  • Support ATC Classifications

0.3.3 (2014-06-06)

  • Support ChEMBLdb 18

0.3.2 (2014-01-13)

  • Fix bug

0.3.1 (2013-12-17)

  • Support ChEMBLdb 17

0.2.1 (2013-06-15)

  • Support ChEMBLdb 16

0.2.0 (2013-02-03)

  • Support ChEMBLdb 15

0.1.1 (2013-01-29)

  • Several bug fixes
  • Add synonyms relation

0.1 (2013-01-29)

  • first release