deeplearning-biology by hussius

A list of deep learning implementations in biology

updated at May 19, 2024, 7:27 p.m.

230 +0

1,960 +1

472 +0

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

3Dmol.js by 3dmol

WebGL accelerated JavaScript molecular graphics library

updated at May 19, 2024, 2:04 p.m.

29 +0

764 +4

192 +0

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

opsin by dan2097

Open Parser for Systematic IUPAC Nomenclature. Chemical name to structure conversion

updated at May 19, 2024, 3:03 a.m.

6 +0

132 +2

28 +0

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

Indigo by epam

Universal cheminformatics toolkit, utilities and database search tools

updated at May 18, 2024, 6:29 a.m.

46 +0

282 +4

98 +0

awesome-python-chemistry by lmmentel

A curated list of Python packages related to chemistry

updated at May 18, 2024, 1:12 a.m.

56 +1

1,034 +5

200 +1

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

webchem by ropensci

Chemical Information from the Web

updated at May 17, 2024, 6:07 a.m.

19 +0

159 +3

40 +0

mordred by mordred-descriptor

a molecular descriptor calculator

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

19 +0

333 +3

90 +0

summit by sustainable-processes

Optimising chemical reactions using machine learning

updated at May 16, 2024, 12:47 p.m.

8 +0

111 +1

23 +1