deepchem by deepchem

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

created at Sept. 24, 2015, 11:20 p.m.

144 +0

5,407 +14

1,663 +2

chemprop by chemprop

Message Passing Neural Networks for Molecule Property Prediction

created at Jan. 25, 2019, 11:33 p.m.

37 -1

1,708 +7

571 +3

deeplearning-biology by hussius

A list of deep learning implementations in biology

created at June 1, 2016, 8:44 p.m.

230 +0

2,000 +5

480 +3

mdtraj by mdtraj

An open library for the analysis of molecular dynamics trajectories

created at Nov. 8, 2012, 10:01 p.m.

47 +0

584 +0

279 +2

awesome-python-chemistry by lmmentel

A curated list of Python packages related to chemistry

created at Jan. 30, 2017, 9:10 a.m.

56 -1

1,106 +1

210 +1

teachopencadd by volkamerlab

TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data

created at Nov. 9, 2018, 1:15 p.m.

32 +0

754 +8

201 +1

3Dmol.js by 3dmol

WebGL accelerated JavaScript molecular graphics library

created at Oct. 2, 2014, 7:30 p.m.

29 +0

790 +4

192 +0

cclib by cclib

Parsers and algorithms for computational chemistry logfiles

created at Dec. 29, 2013, 8:59 p.m.

20 +0

327 +3

167 +1

ProDy by prody

A Python Package for Protein Dynamics Analysis

created at Oct. 31, 2010, 3:57 p.m.

26 +0

420 +3

154 +1

dgl-lifesci by awslabs

Python package for graph neural networks in chemistry and biology

created at April 23, 2020, 7:14 a.m.

17 +0

712 +0

146 +1

chainer-chemistry by chainer

Chainer Chemistry: A Library for Deep Learning in Biology and Chemistry

created at Nov. 28, 2017, 10:35 a.m.

54 +0

629 +0

131 +1

pdb-tools by haddocking

A dependency-free cross-platform swiss army knife for PDB files.

created at Nov. 27, 2014, 9:09 a.m.

14 +0

383 +0

113 +0

OpenChem by Mariewelt

OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research

created at July 10, 2018, 1:27 a.m.

36 +0

669 -1

113 +1

mol2vec by samoturk

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

created at Nov. 16, 2017, 12:02 a.m.

11 +0

253 +0

111 +1

Indigo by epam

Universal cheminformatics toolkit, utilities and database search tools

created at June 16, 2015, 2:45 p.m.

46 +0

314 +1

105 +0

mordred by mordred-descriptor

a molecular descriptor calculator

created at Dec. 31, 2015, 7:08 p.m.

20 +0

355 +1

95 +0

py4chemoinformatics by Mishima-syk

Python for chemoinformatics

created at Dec. 12, 2018, 6:39 a.m.

17 +0

222 +0

89 +0

cookiecutter-cms by MolSSI

Python-centric Cookiecutter for Molecular Computational Chemistry Packages

created at March 15, 2018, 2:52 p.m.

26 +0

384 +1

89 +0

chempy by bjodah

⚗ A package useful for chemistry written in Python

created at May 25, 2015, 4:49 p.m.

18 -1

546 +1

79 +1

descriptastorus by bp-kelley

Descriptor computation(chemistry) and (optional) storage for machine learning

created at Dec. 17, 2018, 4:56 p.m.

11 +0

223 +1

64 +0