and-tos

Pinned Repositories

• openbabel

  Open Babel is a chemical toolbox designed to speak the many languages of chemical data.

  Language:C++1.1k416

• AutoDock-Vina

  AutoDock Vina

  Language:C++621210

• mace

  MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.

  Language:Python554205

• cclib

  Parsers and algorithms for computational chemistry logfiles

  Language:Python336168

• propka

  PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.

  Language:Python26758

• Meeko

  Interface for AutoDock, molecule parameterization

  Language:Python20649

• pdb2pqr

  PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.

  Language:Python13038

• pycircular

  pycircular is a Python module for circular data analysis

  Language:Python976

• openchemlib-hyperspace

  substructure search in large combinatorial spaces using openchemlib

  Language:Java194

and-tos's Repositories