本文整理汇总了C++中openbabel::OBAtom::IsHydrogen方法的典型用法代码示例。如果您正苦于以下问题：C++ OBAtom::IsHydrogen方法的具体用法？C++ OBAtom::IsHydrogen怎么用？C++ OBAtom::IsHydrogen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openbabel::OBAtom的用法示例。
在下文中一共展示了OBAtom::IsHydrogen方法的1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: rings
void
FilterNonaromaticRingFraction::Calculate(OpenBabel::OBMol* mol)
{
// Are there atoms and rings?
unsigned int rings(0);
unsigned int natoms(0);
OpenBabel::OBAtom* atom;
std::vector<OpenBabel::OBAtom*>::iterator i;
for (atom = mol->BeginAtom(i); atom; atom = mol->NextAtom(i))
{
if (atom->IsHydrogen()) continue;
if (atom->IsInRing()) ++rings;
++natoms;
}
if (!natoms)
{
_result = 0.0;
_passed = false;
return;
}
std::set<int> uniqRingIdx;
if (rings)
{
std::vector<OpenBabel::OBRing*> nrings = mol->GetSSSR();
uniqRingIdx.clear();
std::vector<int>::iterator path;
std::vector<OpenBabel::OBRing*>::iterator ri;
for (ri = nrings.begin(); ri != nrings.end(); ++ri)
{
if (!(*ri)->IsAromatic())
{
for (path = (*ri)->_path.begin(); path != (*ri)->_path.end(); ++path)
{
uniqRingIdx.insert(*path);
}
}
}
}
unsigned int ar(uniqRingIdx.size());
if (ar)
{
_result = (double) ar / (double) natoms;
}
else
{
_result = 0.0;
}
if ((_minLimit && (_result < _min)) || (_maxLimit && (_result > _max)))
{
_passed = false;
}
else
{
_passed = true;
}
}