dgl-lifesci by awslabs

Python package for graph neural networks in chemistry and biology

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

Python

17 +0

692 +0

144 +0

GitHub
ProDy by prody

A Python Package for Protein Dynamics Analysis

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

Python

25 +0

399 +0

145 +1

GitHub
cclib by cclib

Parsers and algorithms for computational chemistry logfiles

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

Python

20 +0

319 +0

162 +0

GitHub
mdtraj by mdtraj

An open library for the analysis of molecular dynamics trajectories

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

Python

48 +0

563 +2

271 +0

GitHub
chemprop by chemprop

Message Passing Neural Networks for Molecule Property Prediction

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

Python

37 +0

1,604 +7

549 +1

GitHub
deepchem by deepchem

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

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

Python

147 -1

5,243 +8

1,631 +0

GitHub