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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chemminetools by girke-lab

ChemMine Tools: open source web framework for small molecule analysis

updated at May 30, 2023, 5:56 p.m.

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confgen-webapp by Et9797

Webapp for generating small ligand conformers

updated at Nov. 3, 2023, 4:56 p.m.

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chembl_beaker by chembl

RDKit wrapper

updated at Jan. 28, 2024, 11:05 p.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 March 23, 2024, 9:37 a.m.

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chemmodlab by jrash

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

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

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CGRtools by cimm-kzn

CGRs, molecules and reactions manipulation

updated at April 29, 2024, 9:24 p.m.

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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.

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rdeditor by EBjerrum

Simple RDKit molecule editor GUI using PySide

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

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ChEMBL_Structure_Pipeline by chembl

ChEMBL database structure pipelines

updated at May 23, 2024, 12:55 a.m.

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descriptastorus by bp-kelley

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

updated at May 31, 2024, 1:30 p.m.

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summit by sustainable-processes

Optimising chemical reactions using machine learning

updated at June 3, 2024, 10:23 a.m.

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3Dmol.js by 3dmol

WebGL accelerated JavaScript molecular graphics library

updated at June 4, 2024, 9:51 a.m.

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py4chemoinformatics by Mishima-syk

Python for chemoinformatics

updated at June 5, 2024, 12:52 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 June 5, 2024, 2:26 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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chainer-chemistry by chainer

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

updated at June 6, 2024, 9:51 p.m.

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MolecularGraph.jl by mojaie

Graph-based molecule modeling toolkit for cheminformatics

updated at June 8, 2024, 6:34 a.m.

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OpenChem by Mariewelt

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

updated at June 8, 2024, 4:41 p.m.

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