OEBroodGeneralOptions¶

Attention

This is a preliminary API and may be improved based on user feedback. It is currently available in C++ and Python.

class OEBroodGeneralOptions : public OESystem::OEOptions

This class provides an interface to setup basic options related to biosiostereic fragment replacement.

The OEBroodGeneralOptions class defines the following public methods:

GetAttachScale and SetAttachScale
GetBumpRadius and SetBumpRadius
GetScoreType and SetScoreType

Constructors¶

OEBroodGeneralOptions()
OEBroodGeneralOptions(const OEBroodGeneralOptions &)

Default and copy constructors.

operator=¶

OEBroodGeneralOptions &operator=(const OEBroodGeneralOptions &)

Assignment operator.

GetAttachScale¶

double GetAttachScale() const

See SetAttachScale method.

GetBumpRadius¶

double GetBumpRadius() const

See SetBumpRadius method.

GetScoreType¶

unsigned GetScoreType() const

See SetScoreType method.

SetAttachScale¶

bool SetAttachScale(const double)

Sets the scaling factor for attachment point scores. This value determines the balance between the chemical color score and the attachment point scores. Higher values indicate more weighting for the attachment-point alignment. Default: 1.5.

SetBumpRadius¶

bool SetBumpRadius(const double)

Sets the minimum distance defining clash between ligand heavy atoms and protein heavy atoms. New analogs with atoms closer than this cutoff to the active-site protein are marked as clashing, and eventually discarded from the hitlist. Default: 2.25.

SetScoreType¶

bool SetScoreType(const unsigned)

Sets the method to be used for scoring overlap between the query fragment and the replacement fragment. Possible choice of methods are described in OEBroodScoreType. Default: :oe:const:`OEBioisostere::OEBroodScoreType::ROCS`.