bool OEGetMolComplexFragments(std::vector<OEChem::OEAtomBondSet> &frags, const OEChem::OEMolBase &mol, const OESplitMolComplexOptions &opt=OESplitMolComplexOptions())
Analyze the input
mol and generate
a vector of
OEAtomBondSets that describe
each connected fragment according to its functional role.
frags vector can be used to
count binding sites,
into a molecule, or
fragments by role.
The process is controlled by
false if the task could not be performed
(for example, if
mol is empty).
The input molecule should contain PDB
such as residue name, which is used during the
classification process, either from a PDB format file or
Molecular complexes read from files in formats that lack this
information (for example SDF) may be split inappropriately unless
residues are perceived after input.