本文整理汇总了C++中OBMol::SetHybridizationPerceived方法的典型用法代码示例。如果您正苦于以下问题：C++ OBMol::SetHybridizationPerceived方法的具体用法？C++ OBMol::SetHybridizationPerceived怎么用？C++ OBMol::SetHybridizationPerceived使用的例子？那么, 这里精选的方法代码示例或许可以为您提供帮助。您也可以进一步了解该方法所在类OBMol的用法示例。
在下文中一共展示了OBMol::SetHybridizationPerceived方法的2个代码示例，这些例子默认根据受欢迎程度排序。您可以为喜欢或者感觉有用的代码点赞，您的评价将有助于系统推荐出更棒的C++代码示例。
示例1: AssignHyb
void OBAtomTyper::AssignHyb(OBMol &mol)
{
if (!_init)
Init();
aromtyper.AssignAromaticFlags(mol);
mol.SetHybridizationPerceived();
obErrorLog.ThrowError(__FUNCTION__,
"Ran OpenBabel::AssignHybridization", obAuditMsg);
OBAtom *atom;
vector<OBAtom*>::iterator k;
for (atom = mol.BeginAtom(k);atom;atom = mol.NextAtom(k))
atom->SetHyb(0);
vector<vector<int> >::iterator j;
vector<pair<OBSmartsPattern*,int> >::iterator i;
for (i = _vinthyb.begin();i != _vinthyb.end();++i)
if (i->first->Match(mol))
{
_mlist = i->first->GetMapList();
for (j = _mlist.begin();j != _mlist.end();++j)
mol.GetAtom((*j)[0])->SetHyb(i->second);
}
}示例2: processMol
//preprocess molecule into a standardized state for heavy atom rmsd computation
static void processMol(OBMol& mol)
{
//isomorphismmapper wants isomorphic atoms to have the same aromatic and ring state,
//but these proporties aren't reliable enough to be trusted in evaluating molecules
//should be considered the same based solely on connectivity
mol.DeleteHydrogens(); //heavy atom rmsd
for(OBAtomIterator aitr = mol.BeginAtoms(); aitr != mol.EndAtoms(); aitr++)
{
OBAtom *a = *aitr;
a->UnsetAromatic();
a->SetInRing();
}
for(OBBondIterator bitr = mol.BeginBonds(); bitr != mol.EndBonds(); bitr++)
{
OBBond *b = *bitr;
b->UnsetAromatic();
b->SetBondOrder(1);
b->SetInRing();
}
//avoid recomputations
mol.SetHybridizationPerceived();
mol.SetRingAtomsAndBondsPerceived();
mol.SetAromaticPerceived();
}