Public development project of the LAMMPS MD software package
- molecular-dynamics
- lammps
- simulation
- kokkos
Repository Index
47,133 repositories indexed
1–17 of 17 · Most stars
Message Passing Neural Networks for Molecule Property Prediction
- machine-learning
- chemistry
- neural-networks
- drug-discovery
Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking
- diffusion-models
- docking
- binding
- computational-biology
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
- quantum-chemistry
- c-plus-plus
- python
- computational-chemistry
WebGL accelerated JavaScript molecular graphics library
- molecular-graphics
- molecular-modeling
- computational-biology
- computational-chemistry
OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research
⚗ A package useful for chemistry written in Python
- chemistry
- physical-chemistry
- chemical-kinetics
- chemical-formulas
Parsers and algorithms for computational chemistry logfiles
- python
- computational-chemistry
- quantum-chemistry
The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)
- ai-for-science
- diffusion-models
- drug-design
- equivariant-networks
Descriptor computation(chemistry) and (optional) storage for machine learning
Wrapper for RDKit's RunReactants to improve stereochemistry handling
Simple RDKit molecule editor GUI using PySide
Chemical 2D structure editor application/applet based on the Chemistry Development Kit
- blueobelisk
- java
- chemistry
The Massively Parallel Quantum Chemistry program, MPQC, computes properties of atoms and molecules from first principles using the time independent Schrödinger equation.
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
Simple webapp for generating small ligand conformers
- computational-biology
- computational-chemistry
- conformer-generation
- rdkit