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

qmol = oechem.OEQMol()
oechem.OEParseSmarts(qmol, "C1CC[O,N]CC1")

stypelist = [oechem.OESubSearchScreenType_Molecule,
             oechem.OESubSearchScreenType_MDL,
             oechem.OESubSearchScreenType_SMARTS]
for stype in stypelist:
    screentype = oechem.OEGetSubSearchScreenType(stype)
    if oechem.OEIsComplementaryScreenType(qmol, screentype):
        print(screentype.GetName(), 'screen type is complementary')

The above code snippet will generate the following output.

SMARTS SubSearch Screen screen type is complementary