deepchem by deepchem

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

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

148 +1

5,187 +14

1,625 +1

chemprop by chemprop

Message Passing Neural Networks for Molecule Property Prediction

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

37 +0

1,583 +6

547 +3

deeplearning-biology by hussius

A list of deep learning implementations in biology

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

230 +0

1,961 +1

471 -1

mdtraj by mdtraj

An open library for the analysis of molecular dynamics trajectories

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

48 +0

557 +1

270 +0

awesome-python-chemistry by lmmentel

A curated list of Python packages related to chemistry

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

56 +0

1,040 +6

201 +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.

30 +0

690 +3

192 +0

3Dmol.js by 3dmol

WebGL accelerated JavaScript molecular graphics library

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

29 +0

765 +1

192 +0

cclib by cclib

Parsers and algorithms for computational chemistry logfiles

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

20 +0

316 +1

161 +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

690 +1

144 +0

ProDy by prody

A Python Package for Protein Dynamics Analysis

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

25 +0

395 +3

143 +3

chainer-chemistry by chainer

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

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

55 +0

614 +0

129 +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.

15 +0

365 +2

112 +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

662 +2

109 +0

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

246 +0

105 +0

Indigo by epam

Universal cheminformatics toolkit, utilities and database search tools

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

46 +0

284 +2

98 +0

mordred by mordred-descriptor

a molecular descriptor calculator

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

19 +0

333 +0

90 +0

cookiecutter-cms by MolSSI

Python-centric Cookiecutter for Molecular Computational Chemistry Packages

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

25 +0

363 +2

88 +0

py4chemoinformatics by Mishima-syk

Python for chemoinformatics

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

16 +0

217 +0

85 +0

chempy by bjodah

⚗ A package useful for chemistry written in Python

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

19 +0

520 +2

77 +0

descriptastorus by bp-kelley

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

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

11 +0

209 +1

59 +0