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.

Warning

Updating the content of a design unit invalidates the OEReceptor object stored on the design unit and it will be removed as part of the update.

See also

Examples

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