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 June 14, 2024, 8:03 a.m.

5 +0

78 +0

14 +0

mordred by mordred-descriptor

a molecular descriptor calculator

updated at June 14, 2024, 7:46 p.m.

19 +0

338 +0

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chemml by hachmannlab

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

updated at June 15, 2024, 6:49 a.m.

14 +0

155 +0

29 +0

MolVS by mcs07

Molecule Validation and Standardization

updated at June 15, 2024, 11:01 a.m.

19 +0

149 +0

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rdchiral by connorcoley

Wrapper for RDKit's RunReactants to improve stereochemistry handling

updated at June 15, 2024, 1:28 p.m.

19 +0

148 +0

49 +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 June 17, 2024, 8:26 a.m.

3 +0

88 +1

5 +0

ProDy by prody

A Python Package for Protein Dynamics Analysis

updated at June 18, 2024, 4:50 p.m.

25 +0

399 +0

145 +1

pdb-tools by haddocking

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

updated at June 19, 2024, 8:22 a.m.

15 +0

368 +1

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OpenChem by Mariewelt

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

updated at June 20, 2024, 8:57 p.m.

36 +0

666 +2

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rdeditor by EBjerrum

Simple RDKit molecule editor GUI using PySide

updated at June 21, 2024, 3:20 a.m.

9 +0

115 +2

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cclib by cclib

Parsers and algorithms for computational chemistry logfiles

updated at June 21, 2024, 5:12 a.m.

20 +0

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datamol by datamol-org

Molecular Processing Made Easy.

updated at June 21, 2024, 6:51 a.m.

17 +0

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descriptastorus by bp-kelley

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

updated at June 21, 2024, 8:01 a.m.

11 +0

214 +2

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opsin by dan2097

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

updated at June 21, 2024, 9:26 a.m.

6 +0

135 +1

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mol2vec by samoturk

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

updated at June 21, 2024, 9:32 a.m.

11 +0

247 +1

108 +0

3Dmol.js by 3dmol

WebGL accelerated JavaScript molecular graphics library

updated at June 21, 2024, 7:49 p.m.

29 +0

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chempy by bjodah

⚗ A package useful for chemistry written in Python

updated at June 22, 2024, 4:34 a.m.

19 +0

529 +2

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deeplearning-biology by hussius

A list of deep learning implementations in biology

updated at June 22, 2024, 11:32 a.m.

230 +0

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deepchem by deepchem

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

updated at June 22, 2024, 9:25 p.m.

147 -1

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teachopencadd by volkamerlab

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

updated at June 22, 2024, 10:53 p.m.

31 +0

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