cclib by cclib

Parsers and algorithms for computational chemistry logfiles

updated at April 28, 2024, 12:29 a.m.

20 +0

311 +2

159 +2

CGRtools by cimm-kzn

CGRs, molecules and reactions manipulation

updated at April 27, 2024, 8:19 p.m.

3 +0

40 +1

16 +0

deepchem by deepchem

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

updated at April 27, 2024, 4:13 p.m.

147 +0

5,123 +22

1,615 +2

awesome-python-chemistry by lmmentel

A curated list of Python packages related to chemistry

updated at April 27, 2024, 1:16 p.m.

55 +0

1,028 +4

197 +0

chemprop by chemprop

Message Passing Neural Networks for Molecule Property Prediction

updated at April 27, 2024, 6:16 a.m.

37 +0

1,546 +8

543 +3

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 April 27, 2024, 2:10 a.m.

9 +0

134 +3

28 +0

ProDy by prody

A Python Package for Protein Dynamics Analysis

updated at April 26, 2024, 10:39 p.m.

24 +1

383 +0

140 +0

rdeditor by EBjerrum

Simple RDKit molecule editor GUI using PySide

updated at April 26, 2024, 9:05 p.m.

8 +0

85 +2

22 +0

mdtraj by mdtraj

An open library for the analysis of molecular dynamics trajectories

updated at April 26, 2024, 6:07 p.m.

48 +0

548 +4

269 +0

summit by sustainable-processes

Optimising chemical reactions using machine learning

updated at April 26, 2024, 12:50 p.m.

8 +0

109 +2

21 +0

Indigo by epam

Universal cheminformatics toolkit, utilities and database search tools

updated at April 26, 2024, 8:31 a.m.

46 +0

277 -1

98 +0

3Dmol.js by 3dmol

WebGL accelerated JavaScript molecular graphics library

updated at April 26, 2024, 8:12 a.m.

29 +0

756 +2

191 +1

teachopencadd by volkamerlab

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

updated at April 26, 2024, 4:59 a.m.

30 +0

675 +1

191 +1

datamol by datamol-org

Molecular Processing Made Easy.

updated at April 25, 2024, 6:22 p.m.

18 +0

425 +2

46 +0

MolecularGraph.jl by mojaie

Graph-based molecule modeling toolkit for cheminformatics

updated at April 25, 2024, 2:23 p.m.

9 +0

184 +1

27 +0

deeplearning-biology by hussius

A list of deep learning implementations in biology

updated at April 25, 2024, 3:23 a.m.

230 +0

1,956 +2

471 +0

chempy by bjodah

⚗ A package useful for chemistry written in Python

updated at April 24, 2024, 4:35 p.m.

19 -1

515 +0

77 +1

chemmodlab by jrash

chemmodlab: A Cheminformatics Modeling Laboratory for Fitting and Assessing Machine Learning Models

updated at April 24, 2024, 2:41 p.m.

2 +0

14 +1

8 +0

pdb-tools by haddocking

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

updated at April 24, 2024, 10:25 a.m.

15 +0

352 +1

111 +0

cookiecutter-cms by MolSSI

Python-centric Cookiecutter for Molecular Computational Chemistry Packages

updated at April 24, 2024, 5:09 a.m.

25 +1

357 +1

88 +0