本文整理汇总了C++中QueryMolecule::vertexCount方法的典型用法代码示例。如果您正苦于以下问题：C++ QueryMolecule::vertexCount方法的具体用法？C++ QueryMolecule::vertexCount怎么用？C++ QueryMolecule::vertexCount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QueryMolecule的用法示例。
在下文中一共展示了QueryMolecule::vertexCount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: Error
bool MoleculeSubstructureMatcher::matchQueryAtom
(QueryMolecule::Atom *query, BaseMolecule &target, int super_idx,
FragmentMatchCache *fmcache, dword flags)
{
int i;
switch (query->type)
{
case QueryMolecule::OP_NONE:
return true;
case QueryMolecule::OP_AND:
for (i = 0; i < query->children.size(); i++)
if (!matchQueryAtom(query->child(i), target, super_idx, fmcache, flags))
return false;
return true;
case QueryMolecule::OP_OR:
for (i = 0; i < query->children.size(); i++)
if (matchQueryAtom(query->child(i), target,
super_idx, fmcache, flags))
return true;
return false;
case QueryMolecule::OP_NOT:
return !matchQueryAtom(query->child(0), target, super_idx, fmcache,
flags ^ MATCH_DISABLED_AS_TRUE);
case QueryMolecule::ATOM_NUMBER:
return query->valueWithinRange(target.getAtomNumber(super_idx));
case QueryMolecule::ATOM_PSEUDO:
return target.isPseudoAtom(super_idx) &&
strcmp(query->alias.ptr(), target.getPseudoAtom(super_idx)) == 0;
case QueryMolecule::ATOM_RSITE:
return true;
case QueryMolecule::ATOM_ISOTOPE:
return query->valueWithinRange(target.getAtomIsotope(super_idx));
case QueryMolecule::ATOM_CHARGE:
{
if (flags & MATCH_ATOM_CHARGE)
return query->valueWithinRange(target.getAtomCharge(super_idx));
return (flags & MATCH_DISABLED_AS_TRUE) != 0;
}
case QueryMolecule::ATOM_RADICAL:
{
if (target.isPseudoAtom(super_idx) || target.isRSite(super_idx))
return false;
return query->valueWithinRange(target.getAtomRadical(super_idx));
}
case QueryMolecule::ATOM_VALENCE:
{
if (flags & MATCH_ATOM_VALENCE)
{
if (target.isPseudoAtom(super_idx) || target.isRSite(super_idx))
return false;
return query->valueWithinRange(target.getAtomValence(super_idx));
}
return (flags & MATCH_DISABLED_AS_TRUE) != 0;
}
case QueryMolecule::ATOM_CONNECTIVITY:
{
int conn = target.getVertex(super_idx).degree();
if (!target.isPseudoAtom(super_idx) && !target.isRSite(super_idx))
conn += target.asMolecule().getImplicitH(super_idx);
return query->valueWithinRange(conn);
}
case QueryMolecule::ATOM_TOTAL_BOND_ORDER:
{
// TODO: target.isPseudoAtom(super_idx) || target.isRSite(super_idx)
return query->valueWithinRange(target.asMolecule().getAtomConnectivity(super_idx));
}
case QueryMolecule::ATOM_TOTAL_H:
{
if (target.isPseudoAtom(super_idx) || target.isRSite(super_idx))
return false;
return query->valueWithinRange(target.getAtomTotalH(super_idx));
}
case QueryMolecule::ATOM_SUBSTITUENTS:
return query->valueWithinRange(target.getAtomSubstCount(super_idx));
case QueryMolecule::ATOM_SSSR_RINGS:
return query->valueWithinRange(target.vertexCountSSSR(super_idx));
case QueryMolecule::ATOM_SMALLEST_RING_SIZE:
return query->valueWithinRange(target.vertexSmallestRingSize(super_idx));
case QueryMolecule::ATOM_RING_BONDS:
case QueryMolecule::ATOM_RING_BONDS_AS_DRAWN:
return query->valueWithinRange(target.getAtomRingBondsCount(super_idx));
case QueryMolecule::ATOM_UNSATURATION:
return !target.isSaturatedAtom(super_idx);
case QueryMolecule::ATOM_FRAGMENT:
{
if (fmcache == 0)
throw Error("unexpected 'fragment' constraint");
QueryMolecule *fragment = query->fragment.get();
const char *smarts = fragment->fragment_smarts.ptr();
if (fragment->vertexCount() == 0)
throw Error("empty fragment");
if (smarts != 0 && strlen(smarts) > 0)
{
fmcache->expand(super_idx + 1);
int *value = fmcache->at(super_idx).at2(smarts);
//.........这里部分代码省略.........