This is a preliminary API and may be improved based on user feedback. It is currently available in C++ and Python.
The OESubSearchScreenTypeBase class provides an interface to type OESubSearchScreen objects. The type determines what kind of queries in mind the screen was designed for
Screen types can not be constructed by themselves.
The type of an OESubSearchScreen object is determined
when it is initialized by calling either the
OEMakeSubSearchQueryScreen or the
Each screen type has a version number. Version numbers are introduced in order to keep track of changes in the screen generation algorithm itself.
The following code snippet shows how to interrogate the screen type.
screen = oechem.OESubSearchScreen() oechem.OEMakeSubSearchTargetScreen(screen, mol, oechem.OESubSearchScreenType_MDL) stype = screen.GetScreenType() print(stype.GetScreenTypeString()) print(stype.GetVersionString()) print(stype.GetName())
The output of the code is:
MDL SubSearch Screen,ver=0.9.0 0.9.0 MDL SubSearch Screen
std::string GetName() const
Returns the name of the screen type.
unsigned int GetScreenType() const
Returns the screen type defined in the
std::string GetScreenTypeString() const
Returns the name and the version of the screen type in the string format.
unsigned int GetSize() const
Returns the number of bits in of the screen type.
unsigned short GetVersion() const
Returns the current version of the screen type.
std::string GetVersionString() const
Returns the current version of the screen type in the string format,
The version number of various screen types will not be changed with each release. It will be incremented only if modifications or bug fixes to the corresponding algorithm would result in generating a different screen for the same molecule.
Screens with an old version number will not be supported. But rather it will be required to regenerate the screen databases.