Exemplos de QueryMolecule::makeSubmolecule em C++ (Cpp)

Exemplo n.º 1

Arquivo: mango_substructure.cpp Projeto: metamolecular/indigo

void MangoSubstructure::_initSmartsQuery (QueryMolecule &query_in, QueryMolecule &query_out)
{
    QS_DEF(Array<int>, transposition);

    MoleculeSubstructureMatcher::makeTransposition(query_in, transposition);
    query_out.makeSubmolecule(query_in, transposition, 0);
    _nei_query_counters.calculate(query_out);
    query_out.optimize();
}

Exemplo n.º 2

Arquivo: mango_substructure.cpp Projeto: metamolecular/indigo

void MangoSubstructure::_initQuery (QueryMolecule &query_in, QueryMolecule &query_out)
{
    _correctQueryStereo(query_in);

    QueryMoleculeAromatizer::aromatizeBonds(query_in, AromaticityOptions::BASIC);
    _nei_query_counters.calculate(query_in);

    QS_DEF(Array<int>, transposition);

    _nei_query_counters.makeTranspositionForSubstructure(query_in, transposition);

    query_out.makeSubmolecule(query_in, transposition, 0);
    _nei_query_counters.calculate(query_out);
}