Last released Jun 19, 2026
Recover RDKit molecules, charges, SMILES, InChI, and InChIKey from XYZ coordinates with candidate charge inference.
Last released Jun 2, 2026
Map AMBER/GAFF atom types to elements and load AMBER-style mol2 files into RDKit.
Last released Nov 4, 2025
A ligand parameterization package for Amber
Supported by
