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Auto-Updating PPA (inofficial) for Jetbrains products.

Shell 67 8 Updated Sep 13, 2019

Autoencoder network for learning a continuous representation of molecular structures.

Python 3 2 Updated Nov 20, 2016

Create molecular hashes

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Open Drug Discovery Toolkit

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Keras implementation of Neural Graph Fingerprints as proposed by Duvenaud et al., 2015

Python 1 Updated Apr 27, 2019
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Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations" by Robin Winter, Floriane Montanari, Frank Noe and Djork-A…

Python 34 10 Updated Jul 16, 2019

A python library that implements the Crossref API.

Python 55 10 Updated Mar 23, 2018

The Zero Effort Network Library for Python

Python 67 25 Updated Mar 8, 2018

A set of scripts for using on Directadmin servers with CustomBuild 2 or as self-standing solutions. If you need custom installation or support please feel free to request it here or on our site

Shell 19 6 Updated Aug 1, 2019

Reaction Decoder Tool (RDT) - Atom Atom Mapping Tool

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Universal cheminformatics libraries, utilities and database search tools

C++ 79 36 Updated Sep 16, 2019
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SqueezeNet implementation with Keras Framework

Python 338 132 Updated Feb 19, 2019

HTMD: Programming Environment for Molecular Discovery

Rich Text Format 104 42 Updated Sep 16, 2019

3D diverse conformers generation using rdkit

Python 7 5 Updated Nov 2, 2018

Red Alert: Unplugged. Standalone mod based on the OpenRA engine!

Lua 24 3 Updated Dec 14, 2018

Collection of generative models, e.g. GAN, VAE in Pytorch and Tensorflow.

Python 5,457 1,749 Updated Jan 31, 2019

The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io

Jupyter Notebook 66 15 Updated Sep 17, 2019

A small, highly performant JavaScript component for parsing and drawing SMILES strings. Released under the MIT license.

JavaScript 72 15 Updated Jul 11, 2019

Mol2vec - an unsupervised machine learning approach to learn vector representations of molecular substructures

Python 75 24 Updated Nov 22, 2018

ThunderSVM: A Fast SVM Library on GPUs and CPUs

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Official git repository for Biopython (converted from CVS)

Python 1,907 965 Updated Sep 16, 2019

Tensorflow + Molecules = TensorMol

Python 169 48 Updated Mar 30, 2018

Challenge inputs, details, and results for the SAMPL6 series of challenges

Python 26 15 Updated Sep 17, 2019

Python implementation of the fast rmsd and optimal rotation matrix method by Douglas Theobald and Pu Liu

C 9 4 Updated Apr 3, 2015

PDBFixer fixes problems in PDB files

Python 70 24 Updated Sep 11, 2019
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