Public development project of the LAMMPS MD software package
- molecular-dynamics
- lammps
- simulation
- kokkos
Repository Index
65,764 visible repositories in the 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
Python package for graph neural networks in chemistry and biology
- deep-learning
- graph-neural-networks
- dgl
- cheminformatics
⚗ A package useful for chemistry written in Python
- chemistry
- physical-chemistry
- chemical-kinetics
- chemical-formulas
Open Parser for Systematic IUPAC Nomenclature. Chemical name to structure conversion
A Python package for molecular docking with an extensive, highly-curated dataset and a set of realistic benchmark tasks for drug discovery.
Generative models for transcriptomic-driven or protein-driven molecular design (PaccMann^RL).
- deep-reinforcement-learning
- generative-model
- vae
- molecule-generation
Accelerated similarity searching of small molecules (bioconductor package)