本文整理汇总了C++中QueryMolecule::possibleAtomNumberAndIsotope方法的典型用法代码示例。如果您正苦于以下问题：C++ QueryMolecule::possibleAtomNumberAndIsotope方法的具体用法？C++ QueryMolecule::possibleAtomNumberAndIsotope怎么用？C++ QueryMolecule::possibleAtomNumberAndIsotope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::possibleAtomNumberAndIsotope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: _shouldUnfoldTargetHydrogens
bool MoleculeSubstructureMatcher::_shouldUnfoldTargetHydrogens (QueryMolecule &query, bool is_fragment, bool disable_folding_query_h)
{
int i, j;
for (i = query.vertexBegin(); i != query.vertexEnd(); i = query.vertexNext(i))
{
// skip R-atoms
if (query.isRSite(i))
continue;
if (query.possibleAtomNumberAndIsotope(i, ELEM_H, 0))
{
const Vertex &vertex = query.getVertex(i);
// Degree 2 or higher => definilely not a hydrogen
if (vertex.degree() > 1)
continue;
// Can be lone hydrogen?
if (vertex.degree() == 0)
return true;
// degree is 1 at this point
int edge_idx = vertex.neiEdge(vertex.neiBegin());
// is it is double or triple bond => not hydrogen
if (query.getBondOrder(edge_idx) > 1)
continue;
// ring bond?
if (query.getBondTopology(edge_idx) == TOPOLOGY_RING)
continue;
// can be something other than hydrogen?
if (query.getAtomNumber(i) == -1)
return true;
if (is_fragment && i == query.vertexBegin())
// If first atom in a fragment is hydrogen then hydrogens should
// be unfolded because of the matching logic: when fragment will be
// matched this first hydrogen should match some atom.
// If hydrogens is not be unfolded in this case then
// [$([#1][N])]C will not match NC.
return true;
// If we need to find all embeddings then query hydrogens cannot be ignored:
// For example, if we are searching number of matcher for N-[#1] in N then
// it should 3 instead of 1
if (disable_folding_query_h)
return true;
// Check if hydrogen forms a cis-trans bond or stereocenter
int nei_vertex_idx = vertex.neiVertex(vertex.neiBegin());
if (query.stereocenters.exists(nei_vertex_idx))
return true;
// For example for this query hydrogens should be unfolded: [H]\\C=C/C
const Vertex &nei_vertex = query.getVertex(nei_vertex_idx);
for (int nei = nei_vertex.neiBegin(); nei != nei_vertex.neiEnd(); nei = nei_vertex.neiNext(nei))
{
int edge = nei_vertex.neiEdge(nei);
if (query.cis_trans.getParity(edge) != 0)
return true;
}
}
if (_shouldUnfoldTargetHydrogens_A(&query.getAtom(i), is_fragment, disable_folding_query_h))
return true;
}
MoleculeRGroups &rgroups = query.rgroups;
int n_rgroups = rgroups.getRGroupCount();
for (i = 1; i <= n_rgroups; i++)
{
PtrPool<BaseMolecule> &frags = rgroups.getRGroup(i).fragments;
for (j = frags.begin(); j != frags.end(); j = frags.next(j))
if (_shouldUnfoldTargetHydrogens(frags[j]->asQueryMolecule(), is_fragment, disable_folding_query_h))
return true;
}
return false;
}