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() -> OEMolPropertyOptions
OEMolPropertyOptions(arg2: OEMolPropertyOptions) -> OEMolPropertyOptions

Default and copy constructors.

operator=

Assignment operator.

GetEganEgg

GetEganEgg() -> bool

See SetEganEgg method.

GetExtrinsicMaxOptions

GetExtrinsicMaxOptions() -> OEExtrinsicPropOptions

See SetExtrinsicMaxOptions method.

GetExtrinsicMinOptions

GetExtrinsicMinOptions() -> OEExtrinsicPropOptions

See SetExtrinsicMinOptions method.

GetIntrinsicMaxOptions

GetIntrinsicMaxOptions() -> OEIntrinsicPropOptions

See SetIntrinsicMaxOptions method.

GetIntrinsicMinOptions

GetIntrinsicMinOptions() -> OEIntrinsicPropOptions

See SetIntrinsicMinOptions method.

GetVeber

GetVeber() -> bool

See SetVeber method.

SetEganEgg

SetEganEgg(value: bool) -> 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

SetExtrinsicMaxOptions(opts: OEExtrinsicPropOptions) -> None

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

SetExtrinsicMinOptions

SetExtrinsicMinOptions(opts: OEExtrinsicPropOptions) -> None

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

SetIntrinsicMaxOptions

SetIntrinsicMaxOptions(opts: OEIntrinsicPropOptions) -> None

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

SetIntrinsicMinOptions

SetIntrinsicMinOptions(opts: OEIntrinsicPropOptions) -> None

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

SetVeber

SetVeber(value: bool) -> 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