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 +1

5,597 +18

1,700 +4

chemprop by chemprop

Message Passing Neural Networks for Molecule Property Prediction

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

38 +2

1,826 +19

595 +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

734 +1

151 +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

683 +0

114 +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.

54 +0

641 +0

132 +0

mdtraj by mdtraj

An open library for the analysis of molecular dynamics trajectories

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

46 -1

602 +2

280 -1

chempy by bjodah

⚗ A package useful for chemistry written in Python

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

19 +0

560 +1

80 +0

datamol by datamol-org

Molecular Processing Made Easy.

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

16 +0

476 +1

51 +0

ProDy by prody

A Python Package for Protein Dynamics Analysis

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

25 +0

439 +2

158 +0

cookiecutter-cms by MolSSI

Python-centric Cookiecutter for Molecular Computational Chemistry Packages

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

26 +0

404 +1

90 +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

391 +1

114 +1

mordred by mordred-descriptor

a molecular descriptor calculator

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

20 +0

376 +1

97 +0

cclib by cclib

Parsers and algorithms for computational chemistry logfiles

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

20 +0

338 +0

170 +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

258 +0

114 +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

237 +1

67 +1

ChEMBL_Structure_Pipeline by chembl

ChEMBL database structure pipelines

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

15 +0

197 +2

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.

13 +0

163 +0

32 +0

MolVS by mcs07

Molecule Validation and Standardization

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

19 +0

163 +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

161 +0

30 +0

rdeditor by EBjerrum

Simple RDKit molecule editor GUI using PySide

created at Sept. 13, 2018, 8:57 a.m.

10 +0

137 +1

33 +0