The official sources for the RDKit library
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Updated
Aug 26, 2024 - HTML
The official sources for the RDKit library
Pytorch Repo for DeepGCNs (ICCV'2019 Oral, TPAMI'2021), DeeperGCN (arXiv'2020) and GNN1000(ICML'2021): https://www.deepgcns.org
Robust, flexible and resource-efficient pipelines using Go and the commandline
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
Therapeutics Commons (TDC-2): Multimodal Foundation for Therapeutic Science
Python package for graph neural networks in chemistry and biology
A curated list of Cheminformatics libraries and software.
Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)
A deep learning framework for molecular docking
A tool for retrosynthetic planning
The Chemistry Development Kit
Molecular Processing Made Easy.
Python wrapper for the PubChem PUG REST API.
Official Python client for accessing ChEMBL API
Curses based ASCII molecule viewer for terminals.
Deep Reinforcement Learning for de-novo Drug Design
Interaction Fingerprints for protein-ligand complexes and more
Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda et al.
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