deepchem by deepchem

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

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

147 +0

5,123 +22

1,615 +2

chemprop by chemprop

Message Passing Neural Networks for Molecule Property Prediction

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

37 +0

1,546 +8

543 +3

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

681 +0

144 +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

657 +0

109 +0

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

609 +0

128 +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

548 +4

269 +0

chempy by bjodah

⚗ A package useful for chemistry written in Python

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

19 -1

515 +0

77 +1

datamol by datamol-org

Molecular Processing Made Easy.

created at Feb. 23, 2021, 3:39 p.m.

18 +0

425 +2

46 +0

ProDy by prody

A Python Package for Protein Dynamics Analysis

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

24 +1

383 +0

140 +0

cookiecutter-cms by MolSSI

Python-centric Cookiecutter for Molecular Computational Chemistry Packages

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

25 +1

357 +1

88 +0

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

352 +1

111 +0

mordred by mordred-descriptor

a molecular descriptor calculator

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

19 +0

329 +2

91 +0

cclib by cclib

Parsers and algorithms for computational chemistry logfiles

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

20 +0

311 +2

159 +2

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

244 +1

104 -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

207 +0

59 +0

ChEMBL_Structure_Pipeline by chembl

ChEMBL database structure pipelines

created at Feb. 6, 2019, 1:43 p.m.

15 +0

176 +0

38 +0

chemml by hachmannlab

ChemML is a machine learning and informatics program suite for the chemical and materials sciences.

created at Dec. 7, 2017, 4:48 a.m.

14 +0

151 +0

29 +0

MolVS by mcs07

Molecule Validation and Standardization

created at June 30, 2014, 1:37 p.m.

19 +0

146 +0

51 +0

dockstring by dockstring

A Python package for molecular docking with an extensive, highly-curated dataset and a set of realistic benchmark tasks for drug discovery.

created at April 22, 2021, 2:09 a.m.

9 +0

134 +3

28 +0

rd_filters by PatWalters

A script to run structural alerts using the RDKit and ChEMBL

created at Aug. 8, 2018, 1:29 a.m.

15 +0

119 +0

35 +1