OEIsComplementaryScreenType¶

Attention

This API is currently available in C++ and Python.

bool OEIsComplementaryScreenType(const OEQMolBase &qmol,
                                 const unsigned stype)
bool OEIsComplementaryScreenType(const OEQMolBase &qmol,
                                 const OESubSearchScreenTypeBase *stype)

Returns whether the given query molecule can be used with a certain screen type. The function determines this by examining all the atom and bond expressions of the query molecule. For more explanation, see the OESubSearchScreenType namespace.

qmol: The query molecule (OEQMolBase)
stype: The type of the screen (either from the OESubSearchScreenType namespace or as an internal OESubSearchScreenTypeBase type).

Example

OEQMol qmol;
OEParseSmarts(qmol, "C1CC[O,N]CC1");

using namespace OESubSearchScreenType;
for (const auto stype : {Molecule, MDL, SMARTS})
{
  const OESubSearchScreenTypeBase* screentype = OEGetSubSearchScreenType(stype);
  if (OEIsComplementaryScreenType(qmol, screentype))
    std::cout << screentype->GetName() << " screen type is complementary" << std::endl;
}

The above code snippet will generate the following output.

SMARTS SubSearch Screen screen type is complementary