Python package for compiling and analyzing quantum algorithms to simulate electronic structures.
- quantum-computing
- quantum-chemistry
- quantum-algorithms
- quantum-programming-language
Repository Index
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A PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022)
- deep-learning
- pytorch
- deep-chemistry
- graph-neural-network
An open library for the analysis of molecular dynamics trajectories
- molecular-dynamics
- python
- mdtraj
- rmsd
bert-loves-chemistry: a repository of HuggingFace models applied on chemical SMILES data for drug design, chemical modelling, etc.
- huggingface
- bert
- chemical-modelling
- chemical-smiles-data
Parsers and algorithms for computational chemistry logfiles
- python
- computational-chemistry
- quantum-chemistry
Universal cheminformatics toolkit, utilities and database search tools
- indigo
- bingo
- cheminformatics
- chemistry
a unified framework for modeling chemically reactive systems
- chemical-equilibrium
- chemical-kinetics
- reactive-transport
- chemical-reactions
A script to run structural alerts using the RDKit and ChEMBL
Multi-stage Riemannian flow matching for physically valid molecular docking, with GNINA scoring, PoseBusters filtering, CLI inference, and benchmarks.
- alphafold3
- docking
- drug-design
- drug-discovery
UV-first benchmark for protein-ligand docking with reproducible annotation, pocket similarity, and HPC workflows.
- benchmark
- bioinformatics
- cheminformatics
- computational-chemistry
Accelerated similarity searching of small molecules (bioconductor package)