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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razi by rvianello

A cheminformatics extension for the SQLAlchemy database toolkit.

updated at March 3, 2024, 1:01 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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py4chemoinformatics by Mishima-syk

Python for chemoinformatics

updated at April 20, 2024, 2:02 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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rdchiral by connorcoley

Wrapper for RDKit's RunReactants to improve stereochemistry handling

updated at April 28, 2024, 3:12 a.m.

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MolecularGraph.jl by mojaie

Graph-based molecule modeling toolkit for cheminformatics

updated at April 28, 2024, 12:59 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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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 May 7, 2024, 1:35 a.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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jchempaint by JChemPaint

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

updated at May 15, 2024, 6:56 a.m.

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mordred by mordred-descriptor

a molecular descriptor calculator

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

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webchem by ropensci

Chemical Information from the Web

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

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chainer-chemistry by chainer

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

updated at May 17, 2024, 11:03 a.m.

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opsin by dan2097

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

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

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