ChEMBL_Structure_Pipeline by chembl

ChEMBL database structure pipelines

updated at May 19, 2024, 5:58 p.m.

15 +0

177 +1

38 +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 19, 2024, 5:45 p.m.

9 +0

135 +2

29 +1

pdb-tools by haddocking

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

updated at May 19, 2024, 5:46 a.m.

15 +0

363 +4

112 +1

deepchem by deepchem

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

updated at May 19, 2024, 5:30 a.m.

147 +0

5,173 +20

1,624 +4

chemprop by chemprop

Message Passing Neural Networks for Molecule Property Prediction

updated at May 19, 2024, 12:48 a.m.

37 -1

1,577 +9

544 -1

ProDy by prody

A Python Package for Protein Dynamics Analysis

updated at May 18, 2024, 2:22 p.m.

25 +0

392 +3

140 +0

OpenChem by Mariewelt

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

updated at May 18, 2024, 12:42 a.m.

36 +0

660 +2

109 +0

cookiecutter-cms by MolSSI

Python-centric Cookiecutter for Molecular Computational Chemistry Packages

updated at May 17, 2024, 9:42 p.m.

25 +0

361 +2

88 +0

cclib by cclib

Parsers and algorithms for computational chemistry logfiles

updated at May 17, 2024, 6:51 p.m.

20 +0

315 +1

160 +1

chemml by hachmannlab

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

updated at May 17, 2024, 12:55 p.m.

14 +0

154 +1

29 +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 +2

128 +0

mdtraj by mdtraj

An open library for the analysis of molecular dynamics trajectories

updated at May 17, 2024, 10:12 a.m.

48 +0

556 +2

270 +0

mordred by mordred-descriptor

a molecular descriptor calculator

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

19 +0

333 +3

90 +0

datamol by datamol-org

Molecular Processing Made Easy.

updated at May 14, 2024, 3:38 p.m.

17 +0

430 +3

45 -1

dgl-lifesci by awslabs

Python package for graph neural networks in chemistry and biology

updated at May 13, 2024, 2:11 p.m.

17 +0

689 +2

144 +0

rdeditor by EBjerrum

Simple RDKit molecule editor GUI using PySide

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

9 +0

113 +1

31 +1

mol2vec by samoturk

Mol2vec - an unsupervised machine learning approach to learn vector representations of molecular substructures

updated at May 11, 2024, 3:29 p.m.

11 +0

246 +0

105 +0

chempy by bjodah

⚗ A package useful for chemistry written in Python

updated at May 11, 2024, noon

19 +0

518 +0

77 +0

auto-qchem by doyle-lab-ucla

Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.

updated at May 7, 2024, 1:35 a.m.

5 +0

77 +0

14 +0

descriptastorus by bp-kelley

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

updated at April 30, 2024, 12:51 a.m.

11 +0

208 +0

59 +0