chemprop by chemprop

Message Passing Neural Networks for Molecule Property Prediction

updated at May 26, 2024, 3:32 p.m.

37 +0

1,583 +6

547 +3

cclib by cclib

Parsers and algorithms for computational chemistry logfiles

updated at May 26, 2024, 11:46 a.m.

20 +0

316 +1

161 +1

deepchem by deepchem

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

updated at May 26, 2024, 4:56 a.m.

148 +1

5,187 +14

1,625 +1

dgl-lifesci by awslabs

Python package for graph neural networks in chemistry and biology

updated at May 25, 2024, 4:51 p.m.

17 +0

690 +1

144 +0

datamol by datamol-org

Molecular Processing Made Easy.

updated at May 24, 2024, 4:11 p.m.

17 +0

432 +2

46 +1

chempy by bjodah

⚗ A package useful for chemistry written in Python

updated at May 24, 2024, 2:37 p.m.

19 +0

520 +2

77 +0

rd_filters by PatWalters

A script to run structural alerts using the RDKit and ChEMBL

updated at May 24, 2024, 3:06 a.m.

15 +0

121 +2

35 +0

descriptastorus by bp-kelley

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

updated at May 23, 2024, 6:15 p.m.

11 +0

209 +1

59 +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.

updated at May 23, 2024, 3:11 p.m.

10 +1

136 +1

29 +0

pdb-tools by haddocking

A dependency-free cross-platform swiss army knife for PDB files.

updated at May 23, 2024, 2:12 p.m.

15 +0

365 +2

112 +0

ProDy by prody

A Python Package for Protein Dynamics Analysis

updated at May 23, 2024, 9:23 a.m.

25 +0

395 +3

143 +3

ChEMBL_Structure_Pipeline by chembl

ChEMBL database structure pipelines

updated at May 23, 2024, 12:55 a.m.

15 +0

179 +2

38 +0

OpenChem by Mariewelt

OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research

updated at May 22, 2024, 6:53 a.m.

36 +0

662 +2

109 +0

MolVS by mcs07

Molecule Validation and Standardization

updated at May 20, 2024, 3:06 p.m.

19 +0

147 +1

51 +0

cookiecutter-cms by MolSSI

Python-centric Cookiecutter for Molecular Computational Chemistry Packages

updated at May 20, 2024, 11:02 a.m.

25 +0

363 +2

88 +0

chemml by hachmannlab

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

updated at May 20, 2024, 8:36 a.m.

14 +0

155 +1

29 +0

mdtraj by mdtraj

An open library for the analysis of molecular dynamics trajectories

updated at May 20, 2024, 2:36 a.m.

48 +0

557 +1

270 +0

chainer-chemistry by chainer

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

updated at May 17, 2024, 11:03 a.m.

55 +0

614 +0

129 +1

mordred by mordred-descriptor

a molecular descriptor calculator

updated at May 16, 2024, 1:54 p.m.

19 +0

333 +0

90 +0

rdeditor by EBjerrum

Simple RDKit molecule editor GUI using PySide

updated at May 13, 2024, 8:22 a.m.

9 +0

113 +0

31 +0