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

awesome-python-chemistry by lmmentel

A curated list of Python packages related to chemistry

updated at May 26, 2024, 2:26 p.m.

56 +0

1,040 +6

201 +1

awesome-small-molecule-ml by benb111

A curated list of resources for machine learning for small-molecule drug discovery

updated at May 26, 2024, 12:27 p.m.

16 +0

178 +2

27 +0

cclib by cclib

Parsers and algorithms for computational chemistry logfiles

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

20 +0

316 +1

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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

Indigo by epam

Universal cheminformatics toolkit, utilities and database search tools

updated at May 24, 2024, 12:36 p.m.

46 +0

284 +2

98 +0

deeplearning-biology by hussius

A list of deep learning implementations in biology

updated at May 24, 2024, 7:32 a.m.

230 +0

1,961 +1

471 -1

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

teachopencadd by volkamerlab

TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data

updated at May 23, 2024, 7:31 p.m.

30 +0

690 +3

192 +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

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ProDy by prody

A Python Package for Protein Dynamics Analysis

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

25 +0

395 +3

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ChEMBL_Structure_Pipeline by chembl

ChEMBL database structure pipelines

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

15 +0

179 +2

38 +0

3Dmol.js by 3dmol

WebGL accelerated JavaScript molecular graphics library

updated at May 22, 2024, 12:42 p.m.

29 +0

765 +1

192 +0

awesome-molecular-docking by Thinklab-SJTU

We would like to maintain a list of resources which aim to solve molecular docking and other closely related tasks.

updated at May 22, 2024, 9:53 a.m.

3 +0

87 +2

5 +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

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