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