find_missing_coords

find_missing_coords(mol, value=0)

Determine if an RDKit molecule has a relevant geometry

In PDB CCD if the coordinates are missing, denoted by question marks in the cif, then the coordinate will be (0,0,0)

Parameters:

• mol (rdkit.Chem.rdchem.Mol) – RDKit molecule to assess

• value (float, optional, default=0) – Value used to compare to coordinates. If the sum across all dimensions for one atom is equal to this value, then a coordinate is missing.

Returns:

Whether missing coordinates were detected.

Return type:

bool