OEUpdateDesignUnitΒΆ

Attention

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

bool OEUpdateDesignUnit(OEDesignUnit &du,
                        const OEChem::OEMolBase &mol,
                        const unsigned componentId)

This function updates an existing OEDesignUnit object (du) by setting the component given by componentId with the input molecule (mol). The component ID should be specified from constants in the OEDesignUnitComponents namespace.

See also

Examples

The example below demonstrate how to use OEUpdateDesignUnit to update an existing OEDesignUnit object.

if not oechem.OEUpdateDesignUnit(du, lig, oechem.OEDesignUnitComponents_Ligand):
    oechem.OEThrow.Fatal("Error: Could not add the ligand to the OEDesignUnit.")