static bool StandardPDBDoubleBond(RWMol *mol, Atom *beg, Atom *end)
{
AtomPDBResidueInfo *bInfo = (AtomPDBResidueInfo*)beg->getMonomerInfo();
if (!bInfo || bInfo->getMonomerType() != AtomMonomerInfo::PDBRESIDUE)
return false;
AtomPDBResidueInfo *eInfo = (AtomPDBResidueInfo*)end->getMonomerInfo();
if (!eInfo || eInfo->getMonomerType() != AtomMonomerInfo::PDBRESIDUE)
return false;
if (!SamePDBResidue(bInfo,eInfo))
return false;
if (bInfo->getIsHeteroAtom() || eInfo->getIsHeteroAtom())
return false;
const char *ptr = bInfo->getResidueName().c_str();
unsigned int rescode = BCNAM(ptr[0],ptr[1],ptr[2]);
ptr = bInfo->getName().c_str();
unsigned int atm1 = BCATM(ptr[0],ptr[1],ptr[2],ptr[3]);
ptr = eInfo->getName().c_str();
unsigned int atm2 = BCATM(ptr[0],ptr[1],ptr[2],ptr[3]);
if (!StandardPDBDoubleBond(rescode,atm1,atm2))
return false;
// Check that neither end already has a double bond
ROMol::OBOND_ITER_PAIR bp;
for (bp=mol->getAtomBonds(beg); bp.first!=bp.second; ++bp.first)
if ((*mol)[*bp.first].get()->getBondType() == Bond::DOUBLE)
return false;
for (bp=mol->getAtomBonds(end); bp.first!=bp.second; ++bp.first)
if ((*mol)[*bp.first].get()->getBondType() == Bond::DOUBLE)
return false;
return true;
}
