Official repository for the Boltz biomolecular interaction models
- binding-prediction
- drug-discovery
- protein-structure
Repository Index
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Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
- quantum-chemistry
- c-plus-plus
- python
- computational-chemistry
A Euclidean diffusion model for structure-based drug design.
- ddpm
- drug-design
- equivariance
- generative-model
ChEMBL database structure pipelines
Open Parser for Systematic IUPAC Nomenclature. Chemical name to structure conversion
A script to run structural alerts using the RDKit and ChEMBL
LLM for Drug Editing, ICLR 2024
- chatgpt
- conversation
- drug
- drug-discovery
Chemical 2D structure editor application/applet based on the Chemistry Development Kit
- blueobelisk
- java
- chemistry