kartograf.atom_aligner

kartograf.atom_aligner.align_mol_shape(mol: SmallMoleculeComponent, ref_mol: SmallMoleculeComponent) → Mol

Alignment based on shape

This is a Wrapper for rdkit / OPEN3DAlign Aligns shape based two SmallMoleculeComponents.

Parameters:

• mol (SmallMoleculeComponent) – molecule to be aligned to molA (will be moved)

• ref_mol (SmallMoleculeComponent) – molecule with the reference_positions.

Returns:

return an aligned copy of molB

Return type:

SmallMoleculeComponent

kartograf.atom_aligner.align_mol_skeletons(mol: SmallMoleculeComponent, ref_mol: SmallMoleculeComponent) → SmallMoleculeComponent

Alignment based on MCS

This i a Wrapper for rdkit - MCS align Aligns very simply molecule to the reference molecule, based on the shared MCS - skeleton.

Parameters:

• mol (SmallMoleculeComponent) – molecule to be aligned to molA (will be moved)

• ref_mol (SmallMoleculeComponent) – molecule with the reference_positions.

Returns:

return an aligned copy of molB

Return type:

SmallMoleculeComponent