Module conformer 

Structs

DistanceRestraint

A distance restraint applied during conformer generation.

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_restrained

Generate a 3D conformer with distance restraints applied to the bounds matrix.

generate_3d_conformer_with_torsions

Generate a 3D conformer with optional CSD torsion overrides.