Public development project of the LAMMPS MD software package
- molecular-dynamics
- lammps
- simulation
- kokkos
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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
Public/backup repository of the GROMACS molecular simulation toolkit. Please do not mine the metadata blindly; we use https://gitlab.com/gromacs/gromacs for code review and issue tracking.
The repository host gives no description.
Open Parser for Systematic IUPAC Nomenclature. Chemical name to structure conversion