#Cheminformatics
Showing 28 of 28 repositories tagged #cheminformatics, ranked by stars
The official sources for the RDKit library
Therapeutics Commons (TDC): Multimodal Foundation for Therapeutic Science
Pytorch Repo for DeepGCNs (ICCV'2019 Oral, TPAMI'2021), DeeperGCN (arXiv'2020) and GNN1000(ICML'2021): https://www.deepgcns.org
Web-based molecule sketcher
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
Python package for graph neural networks in chemistry and biology
Curses based ASCII molecule viewer for terminals.
Scikit-learn compatible library for molecular fingerprints and chemoinformatics
Interactive molecule viewer for 2D structures
Python for chemoinformatics
ANI-1 neural net potential with python interface (ASE)
PyChem-Pro: a molecular viewer, cheminformatics library, molecular descriptor calculator, molecular editor, chemical drawing editor, and many more...
A Knowledge Graph of Common Chemical Names to their Molecular Definition
The ATOM Modeling PipeLine (AMPL) is an open-source, modular, extensible software pipeline for building and sharing models to advance in silico drug discovery.
Awesome De novo drugs design papers
Write reproducible code for getting and processing ChEMBL
A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
The official codebase of the paper "Chemical language modeling with structured state space sequence models"
The official repository for the book "Machine Learning for Drug Discovery" (Manning Publications)
Structural Bioinformatics is awesome. Throw your textbook in the garbage, light the garbage can on fire, and blend the ashes into your cold brew almond milk latte and read this.
The official PyTorch implementation of "Pathfinder Discovery Networks for Neural Message Passing" (WebConf '21)
Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Chemistry studies with only one command line.
⚗️ An all-in-one solution for chemical property retrieval from PubChem.
239 evaluated academic Claude/agent skills across 17 research domains (bioinformatics, data science, clinical, social-science methods, Turkish academia & more). Executable eval per skill, deterministic citation verifier, research→write→review→publish pipeline, and a skill-finder front door. Claude Code, Cursor, Codex, Gemini CLI & Copilot.
The backend services of the GenUI framework. The backend provides the REST API used for molecular generation, QSAR modelling and chemical space visualization.
An interactive web-based UI app for REINVENT that enables users to generate input files for running REINVENT calculations.
A generative AI framework for 3D molecular generation and data-driven molecular design in computational chemistry.
Bokeh extensions to plot molecules easily