olorenchemengine by Oloren-AI

OCE is the first infinitely composable library for reproducibly implementing SOTA molecular property prediction/QSAR techniques.

created at Aug. 24, 2022, 3:52 a.m.

5 +0

94 +0

15 +0

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

datamol by datamol-org

Molecular Processing Made Easy.

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

17 +0

432 +2

46 +1

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.

10 +1

136 +1

29 +0

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