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A curated list of Cheminformatics libraries and software.
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Thank you hsiaoyi0504 & contributors
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Command Line Tools
Virtual machine with all software and sample data to run 3D-e-Chem Knime workflows
Universal cheminformatics libraries, utilities and database search tools
⚗ A package useful for chemistry written in Python
Graph-based molecule modeling toolkit for cheminformatics
Molecular Manipulation Made Easy.
CGRs, molecules and reactions manipulation
ChEMBL database structure pipelines
Molecule Validation and Standardization
A script to run structural alerts using the RDKit and ChEMBL
A dependency-free cross-platform swiss army knife for PDB files.
Chemical 2D structure editor application/applet based on the Chemistry Development Kit
Simple RDKit molecule editor GUI using PySide
a molecular descriptor calculator
Descriptor computation(chemistry) and (optional) storage for machine learning
Mol2vec - an unsupervised machine learning approach to learn vector representations of molecular substructures
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
ChemML is a machine learning and informatics program suite for the chemical and materials sciences.
OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research
Chainer Chemistry: A Library for Deep Learning in Biology and Chemistry
chemmodlab: A Cheminformatics Modeling Laboratory for Fitting and Assessing Machine Learning Models
Optimising chemical reactions using machine learning
Chemical Information from the Web
ChemMine Tools: open source web framework for small molecule analysis
A cheminformatics extension for the SQLAlchemy database toolkit.
An open library for the analysis of molecular dynamics trajectories
Parsers and algorithms for computational chemistry logfiles
Accelerated similarity searching of small molecules (bioconductor package)
Open Parser for Systematic IUPAC Nomenclature. Chemical name to structure conversion
Python-centric Cookiecutter for Molecular Computational Chemistry Packages
Python for chemoinformatics
TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data
BigChem (A Horizon 2020 MSC ITN EID project, which provides innovative education in large chemical data analysis.)
Christoph Steinbeck, who is the head of cheminformatics and metabolism at the EMBL-EBI.
Rajarshi Guha, who is a research scientist at NIH Center for Advancing Translational Science.
Noel O'Boyle, who is a Senior Software Engineer at NextMove Software.
Egon Willighagen, who is an assistant professor at Maastricht University.
Andreas Bender, who is a Reader for Molecular Informatics at University of Cambridge.
Alex M. Clark, a research scientist at Collaborative Drug Discovery.