compute_centroid_excluding

compute_centroid_excluding(conformer, exclude_atoms)

Compute the centroid of a molecule while excluding specified atom indices.

Parameters:

• conformer (rdkit.Chem.rdchem.Conformer) – RDKit conformer with 3D coordinates

• exclude_atoms (list[int]) – List of atom indices to exclude from centroid calculation

Returns:

Centroid of the remaining atoms

Return type:

Point3D