Datasets

The Open Force Field Initiative makes a number of resources available to the community, including open source software, high-quality curated open datasets, and force fields.

• open-forcefield-data: Curated datasets from the NIST ThermoML database to be used for force field parameterization.
• MiniDrugBank: A repository to track the creation and evolution of the MiniDrugBank Molecule set, filtered from DrugBank Release Version 5.0.1.
• Initial torsion dataset: A set of 486 small and chemically diverse molecules selected and provided by Roche used for initial torsion scanning and parameterization (see here for more information). This dataset contains:
  • 2D representations of molecules (PDF) in Roche set;
  • SDF files;
  • Computed torsion profiles for a selected subset of 820 torsions.