OEMakePatchFromDesignUnit

OEMakePatchFromDesignUnit(patch: Union[OEGraphMol,OEMol,OEQMol],
                          du: OEDesignUnit,
                          opts: OESiteHopperPatchOptions = OESiteHopperPatchOptions()) -> bool
OEMakePatchFromDesignUnit(patch: Union[OEGraphMol,OEMol,OEQMol],
                          outSurface: OESurface, du: OEDesignUnit,
                          opts: OESiteHopperPatchOptions = OESiteHopperPatchOptions()) -> bool

Create a new SiteHopper patch from du. The design unit must have valid 3D atomic coordinates and atom types assigned (as produced by Spruce TK protein preparation). This function is not normally called directly — it is invoked internally during database creation and at search time.

Two overloads are available:

  • The first overload writes only the patch into patch.

  • The second overload additionally writes the patch surface (the Connolly-style molecular surface used for shape comparison) into outSurface, which is useful for visualization.

patch

Output molecule that receives the SiteHopper patch representation.

outSurface

Output surface that receives the patch surface geometry (second overload only).

du

The design unit from which the patch is generated.

opts

Patch generation options. Defaults to OESiteHopperPatchOptions.

Returns true on success.