3D-e-Chem-VM by 3D-e-Chem

Virtual machine with all software and sample data to run 3D-e-Chem Knime workflows

updated at July 15, 2022, 5:36 p.m.

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eiR by girke-lab

Accelerated similarity searching of small molecules (bioconductor package)

updated at April 14, 2023, 2:58 p.m.

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razi by rvianello

A cheminformatics extension for the SQLAlchemy database toolkit.

updated at June 6, 2024, 3:09 p.m.

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webchem by ropensci

Chemical Information from the Web

updated at June 12, 2024, 12:40 p.m.

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confgen-webapp by Et9797

Webapp for generating small ligand conformers

updated at July 4, 2024, 6:54 a.m.

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chembl_beaker by chembl

RDKit wrapper

updated at July 27, 2024, 2:01 p.m.

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mol2vec by samoturk

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

updated at Aug. 13, 2024, 10:52 a.m.

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olorenchemengine by Oloren-AI

OCE is the first infinitely composable library for reproducibly implementing SOTA molecular property prediction/QSAR techniques.

updated at Aug. 18, 2024, 2:50 p.m.

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chemmodlab by jrash

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

updated at Aug. 18, 2024, 3:16 p.m.

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CGRtools by cimm-kzn

CGRs, molecules and reactions manipulation

updated at Aug. 27, 2024, 7:12 a.m.

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chainer-chemistry by chainer

Chainer Chemistry: A Library for Deep Learning in Biology and Chemistry

updated at Aug. 31, 2024, 5:28 p.m.

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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 Sept. 2, 2024, 3:46 a.m.

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chemminetools by girke-lab

ChemMine Tools: open source web framework for small molecule analysis

updated at Sept. 4, 2024, 9:39 p.m.

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pdb-tools by haddocking

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

updated at Sept. 5, 2024, 10:16 a.m.

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awesome-small-molecule-ml by benb111

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

updated at Sept. 6, 2024, 11:01 a.m.

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summit by sustainable-processes

Optimising chemical reactions using machine learning

updated at Sept. 8, 2024, 5:02 a.m.

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MolecularGraph.jl by mojaie

Graph-based molecule modeling toolkit for cheminformatics

updated at Sept. 9, 2024, 7:44 a.m.

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MolVS by mcs07

Molecule Validation and Standardization

updated at Sept. 9, 2024, 12:13 p.m.

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py4chemoinformatics by Mishima-syk

Python for chemoinformatics

updated at Sept. 10, 2024, 12:30 a.m.

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jchempaint by JChemPaint

Chemical 2D structure editor application/applet based on the Chemistry Development Kit

updated at Sept. 10, 2024, 10:24 a.m.

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