Functions§
- compute_
total_ bounds_ energy_ f64 - Compute bounds FF energy in f64, matching RDKit’s field->calcEnergy() exactly. Used for the energy pre-check before minimization.
- generate_
3d_ conformer - Generate a 3D conformer for an already-parsed
Molecule. - generate_
3d_ conformer_ best_ of_ k - Generate multiple conformers with different seeds and return the one with the lowest ETKDG 3D force field energy (best geometry).
- generate_
3d_ conformer_ from_ smiles - Generate a 3D conformer from a SMILES string.
- generate_
3d_ conformer_ with_ torsions - Generate a 3D conformer with optional CSD torsion overrides.