OEExpandSuperAtomsΒΆ

bool OEExpandSuperAtoms(OEMolBase &mol)

Expands (or instantiates) the recognized super-atoms in a connection table. Superatoms are commonly found in MDL mol files and some SMILES variants as a way of specifying a common functional group by a single superatom. This function replaces each pseudo atom with the set of atoms and bonds it represents.

Currently this function expands the 20 naturally occurring amino acids and ‘Abu’ (2-amino butyric acid). Additional superatoms, such as common protecting groups, may be supported in the future. Unrecognized superatoms are unmodified by this function.

This function determines connectivity for multi-valent superatoms from 2D coordinates when available, and failing that from atom indices, i.e. the order in which atoms are created. These heuristics allow correct interpretation of most common uses of superatoms, such as the SMILES variant [Ala][Asn][Thr].