This is a preliminary API and may be improved based on user feedback. It is currently available in C++ and Python.
bool OEMakeSubSearchQueryScreen(OESubSearchScreen &screen, OEQMolBase &qmol, const OESubSearchScreenTypeBase *stype) bool OEMakeSubSearchQueryScreen(OESubSearchScreen &screen, OEQMolBase &qmol, const unsigned stype=OESubSearchScreenType::Default)
Generates a substructure search screen of a query molecule with the given type.
The OESubSearchScreen object that is generated.
The query molecule of which properties are encoded into the generated screen.
The OEMakeSubSearchQueryScreen function also prepares the
query molecule for the substructure search. For some screen types,
the expression trees of the query are optimized for substructure search.
The OEMakeSubSearchQueryScreen function returns
if the screen was successfully generated and
For performance reason, OEChem TK does not support screening-based fast substructure
search with explicit hydrogens.
OEMakeSubSearchQueryScreen function will return
false if the query
molecule has any explicit hydrogen expression.
OEIsComplementaryScreenType function can be used to check
whether the query molecule is suited for a specific screen type.