本文整理汇总了C++中BaseMolecule::isTemplateAtom方法的典型用法代码示例。如果您正苦于以下问题：C++ BaseMolecule::isTemplateAtom方法的具体用法？C++ BaseMolecule::isTemplateAtom怎么用？C++ BaseMolecule::isTemplateAtom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BaseMolecule的用法示例。
在下文中一共展示了BaseMolecule::isTemplateAtom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: getHCount
int MoleculeSavers::getHCount (BaseMolecule &mol, int index, int atom_number, int atom_charge)
{
int hydrogens_count = -1;
if (!mol.isRSite(index) && !mol.isPseudoAtom(index) && !mol.isTemplateAtom(index))
{
if (!mol.isQueryMolecule())
{
if (mol.getAtomAromaticity(index) == ATOM_AROMATIC &&
((atom_number != ELEM_C && atom_number != ELEM_O) || atom_charge != 0))
hydrogens_count = mol.asMolecule().getImplicitH_NoThrow(index, -1);
}
else
{
QueryMolecule::Atom &atom = mol.asQueryMolecule().getAtom(index);
if (!atom.sureValue(QueryMolecule::ATOM_TOTAL_H, hydrogens_count))
{
// Try to check if there are only one constraint
QueryMolecule::Atom *constraint = atom.sureConstraint(QueryMolecule::ATOM_TOTAL_H);
if (constraint != NULL)
hydrogens_count = constraint->value_min;
else
hydrogens_count = -1;
}
}
}
return hydrogens_count;
}示例2: matchAtoms
bool MoleculeExactMatcher::matchAtoms (BaseMolecule& query, BaseMolecule& target, int sub_idx, int super_idx, int flags)
{
if (query.isRSite(sub_idx) && target.isRSite(super_idx))
return query.getRSiteBits(sub_idx) == target.getRSiteBits(super_idx);
if (query.isRSite(sub_idx) || target.isRSite(super_idx))
return false;
if (query.isPseudoAtom(sub_idx) && target.isPseudoAtom(super_idx))
{
if (strcmp(query.getPseudoAtom(sub_idx), target.getPseudoAtom(super_idx)) != 0)
return false;
}
else if (query.isTemplateAtom(sub_idx) && target.isTemplateAtom(super_idx))
{
if (strcmp(query.getTemplateAtom(sub_idx), target.getTemplateAtom(super_idx)) != 0)
return false;
}
else if (!query.isPseudoAtom(sub_idx) && !target.isPseudoAtom(super_idx) &&
!query.isTemplateAtom(sub_idx) && !target.isTemplateAtom(super_idx))
{
if (query.getAtomNumber(sub_idx) != target.getAtomNumber(super_idx))
return false;
}
else
return false;
if (flags & CONDITION_ISOTOPE)
if (query.getAtomIsotope(sub_idx) != target.getAtomIsotope(super_idx))
return false;
if (flags & CONDITION_ELECTRONS)
{
int qcharge = query.getAtomCharge(sub_idx);
int tcharge = target.getAtomCharge(super_idx);
if (qcharge == CHARGE_UNKNOWN)
qcharge = 0;
if (tcharge == CHARGE_UNKNOWN)
tcharge = 0;
if (qcharge != tcharge)
return false;
if (!query.isPseudoAtom(sub_idx) && !query.isTemplateAtom(sub_idx))
{
if (!query.isQueryMolecule() && !target.isQueryMolecule())
{
if (query.getAtomValence(sub_idx) != target.getAtomValence(super_idx))
return false;
}
int qrad = query.getAtomRadical(sub_idx);
int trad = target.getAtomRadical(super_idx);
if (qrad == -1)
qrad = 0;
if (trad == -1)
trad = 0;
if (qrad != trad)
return false;
if (query.isQueryMolecule())
{
int qarom = query.getAtomAromaticity(sub_idx);
int tarom = target.getAtomAromaticity(super_idx);
if (qarom != -1 && tarom != -1)
if (qarom != tarom)
return false;
}
}
}
if (flags & CONDITION_STEREO)
{
int qtype = query.stereocenters.getType(sub_idx);
if (qtype != target.stereocenters.getType(super_idx))
return false;
}
return true;
}