OEMakeDesignUnitFromPocket

Attention

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

OEMakeDesignUnitFromPocket(du: OEDesignUnit, designUnit: OEDesignUnit,
                           pocket: OEPocket) -> bool

Takes an existing OEDesignUnit object (designunit) and generates a new OEDesignUnit object (du), based on the input pocket. If the input designunit has a binding site defined, it will be reset in the output designunit (du) and switched to the site specified by the pocket.

OEMakeDesignUnitFromPocket(du: OEDesignUnit,
                           mol: Union[OEGraphMol,OEMol,OEQMol],
                           pocket: OEPocket) -> bool

Takes an existing OEMolBase object (mol) and generates a new OEDesignUnit object (du), based on the input pocket. The molecule is not split into components but is placed as the ‘protein’ component of the design unit.

Note

This method is intended to be used for un-liganded pockets on a design unit.