The official sources for the RDKit library
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Updated
May 10, 2024 - HTML
The official sources for the RDKit library
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
🔬📚 Galaxy Tool wrappers
Therapeutics Commons: Artificial Intelligence Foundation for Therapeutic Science
Pytorch Repo for DeepGCNs (ICCV'2019 Oral, TPAMI'2021), DeeperGCN (arXiv'2020) and GNN1000(ICML'2021): https://www.deepgcns.org
The Chemistry Development Kit
Python package for graph neural networks in chemistry and biology
A deep learning framework for molecular docking
Deep Reinforcement Learning for de-novo Drug Design
A tool for retrosynthetic planning
Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)
A curated list of Cheminformatics libraries and software.
Python wrapper for the PubChem PUG REST API.
Mol2vec - an unsupervised machine learning approach to learn vector representations of molecular substructures
Universal cheminformatics toolkit, utilities and database search tools
Official Python client for accessing ChEMBL API
Python for chemoinformatics
Atomsk: A Tool For Manipulating And Converting Atomic Data Files -
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