OEMakeDesignUnitFromPocket¶

Attention

This is a preliminary API until Fall 2021 and may be improved based on user feedback. It is currently available in C++ and Python.

bool OEMakeDesignUnitFromPocket(OEBio::OEDesignUnit& du,
                                const OEBio::OEDesignUnit& designUnit,
                                const OESpruce::OEPocket& pocket)

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.

bool OEMakeDesignUnitFromPocket(OEBio::OEDesignUnit& du,
                                const OEChem::OEMolBase& mol,
                                const OESpruce::OEPocket& pocket)

Takes an existing OEMolBase object (molecule) 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.