OEMakeDesignUnit¶
Attention
This API is currently available in C++ and Python.
bool OEMakeDesignUnit(OEBio::OEDesignUnit &du,
const OEChem::OEMolBase &nonLigandComplex,
const OEChem::OEMolBase &ligand,
const OESpruce::OEMakeDesignUnitOptions &opts=OESpruce::OEMakeDesignUnitOptions())
Constructs and populates an input OEDesignUnit
object (du) from the
input, a nonLigandComplex (typically a protein or DNA) and a ligand. An options
OEMakeDesignUnitOptions
object can be passed in to control the
behavior during design unit preparation.
Note
The function will construct an OEDesignUnit
(du), where the system’s
molecules have been binned into categories given by the
OEDesignUnitComponents
namespace. Although an
OEDesignUnitComponents.Metals
category exists, depending on the proximity of the metal to
the design unit’s binding site, the metal may be contained in either the
OEDesignUnitComponents.Cofactors
category if it falls within a cutoff to the binding site,
or in the OEDesignUnitComponents.Metals
category if not.
Code Example
See also
OEMakeDesignUnitOptions
class