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
OEDesignUnit
classOEDesignUnitComponents
namespaceOESubsetDesignUnit
function
Examples
The example below demonstrate how to use
OEUpdateDesignUnit
to
update an existing OEDesignUnit
object.