Chem::Structure
Gather, check and annotate types registering a format
Instance methods
Splits the structure into molecules and returns those that are
ligands (see AtomView#ligand?). A molecule is a set of residues
joined by covalent bonds; each residue is whole regardless of its
internal bonds (e.g. ferrocene, whose Fe–C bonds may be zero-order
or dropped by #guess_bonds). Solvent and excluded residues are
never part of a ligand. Bonds are guessed first when a hetero residue
has none.
reset_connectivity
Fixes upstream reset_connectivity, which deletes from atom.bonds
while iterating it and so leaves every other bond in place (stale
bonds then survive #guess_bonds with their original order).