OEMolPropertyOptions

Attention

This is a preliminary API and may be improved based on user feedback. It is currently available in C++ and Python.
class OEMolPropertyOptions : public OESystem::OEOptions
This class provides an interface to set up options related to medicinal chemistry property limits during fragment replacement scoring.

The OEMolPropertyOptions class defines the following public methods:

GetEganEgg and SetEganEgg

GetExtrinsicMaxOptions and SetExtrinsicMaxOptions

GetExtrinsicMinOptions and SetExtrinsicMinOptions

GetIntrinsicMaxOptions and SetIntrinsicMaxOptions

GetIntrinsicMinOptions and SetIntrinsicMinOptions

GetVeber and SetVeber
Constructors
OEMolPropertyOptions(const unsigned)
OEMolPropertyOptions(const OEMolPropertyOptions &)
Default and copy constructors.
operator=
OEMolPropertyOptions &operator=(const OEMolPropertyOptions &)=default
Assignment operator.
GetEganEgg
bool GetEganEgg() const
See SetEganEgg method.
GetExtrinsicMaxOptions
OEExtrinsicPropOptions& GetExtrinsicMaxOptions()
const OEExtrinsicPropOptions& GetExtrinsicMaxOptions() const
See SetExtrinsicMaxOptions method.
GetExtrinsicMinOptions
OEExtrinsicPropOptions& GetExtrinsicMinOptions()
const OEExtrinsicPropOptions& GetExtrinsicMinOptions() const
See SetExtrinsicMinOptions method.
GetIntrinsicMaxOptions
OEIntrinsicPropOptions& GetIntrinsicMaxOptions()
const OEIntrinsicPropOptions& GetIntrinsicMaxOptions() const
See SetIntrinsicMaxOptions method.
GetIntrinsicMinOptions
OEIntrinsicPropOptions& GetIntrinsicMinOptions()
const OEIntrinsicPropOptions& GetIntrinsicMinOptions() const
See SetIntrinsicMinOptions method.

GetVeber

bool GetVeber() const
See SetVeber method.

SetEganEgg

bool SetEganEgg(const bool)

Sets the requirement to fulfill the “Egan egg” measure of bioavailability for any selected analog. This measure was published by Bill Egan while at Pharmacopia [Egan-2000] and rejects compounds with a LogP > 5.88 or a PSA > 131.6. Default: true

SetExtrinsicMaxOptions

void SetExtrinsicMaxOptions(const OEExtrinsicPropOptions&)

Sets options related to maximum values of the extrinsic molecule properties.

SetExtrinsicMinOptions

void SetExtrinsicMinOptions(const OEExtrinsicPropOptions&)

Sets options related to minimum values of the extrinsic molecule properties.

SetIntrinsicMaxOptions

void SetIntrinsicMaxOptions(const OEIntrinsicPropOptions&)

Sets options related to maximum values of the intrinsic molecule properties.

SetIntrinsicMinOptions

void SetIntrinsicMinOptions(const OEIntrinsicPropOptions&)

Sets options related to minimum values of the intrinsic molecule properties.

SetVeber

bool SetVeber(const bool)

Sets the requirement to fulfill the measure of Veber bioavailability for any selected analog. This eliminates compounds with a PSA > 140 or more than 10 rotatable bonds. Veber measured bioavailability during his time at GSK [Veber-2002]. Default: False