OEExtrinsicPropOptions

Attention

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

class OEExtrinsicPropOptions : public OESystem::OEOptions

This class provides an interface to setup options related to medicinal chemistry property limits during fragment replacement scoring.

The OEExtrinsicPropOptions class defines the following public methods:

Constructors

OEExtrinsicPropOptions(const unsigned)
OEExtrinsicPropOptions(const OEExtrinsicPropOptions &)

Default and copy constructors.

operator=

OEExtrinsicPropOptions &operator=(const OEExtrinsicPropOptions &)=default

Assignment operator.

GetComplexity

double GetComplexity() const

See SetComplexity method.

GetFrequency

unsigned GetFrequency() const

See SetFrequency method.

GetLipinski

unsigned GetLipinski() const

See SetLipinski method.

GetLipinskiAcc

unsigned GetLipinskiAcc() const

See SetLipinskiAcc method.

GetLipinskiDon

unsigned GetLipinskiDon() const

See SetLipinskiDon method.

GetLogP

double GetLogP() const

See SetLogP method.

GetMartin

double GetMartin() const

See SetMartin method.

SetComplexity

bool SetComplexity(const double)

Sets the molecular complexity range for any selected analog. Default: [Min: 0.0, Max: 1.0]

SetFrequency

bool SetFrequency(const unsigned)

Sets the fragment frequency in the database for any selected analog. The frequency is a percentile number indicating the frequency of each fragment normalized relative to the frequency of fragments in the database. Frequency as assessed here is a measure of how common each fragment is among the source molecules. The most commonly occurring fragment would be in the 99th percentile, while the least commonly occurring fragments would be in the 1st percentile. Default: [Min: 0, Max: 100]

SetLipinski

bool SetLipinski(const unsigned)

Sets the allowed Lipinski violations for any selected analog. In order to segregate molecules that progressed through clinical trials, Lipinski determined that one violation was acceptable, but two were not [Lipinski-1997]. Default: [Min: 0 Max: 1]

SetLipinskiAcc

bool SetLipinskiAcc(const unsigned)

Sets the required number of Lipinski hydrogen bond acceptors for any selected analog. For the purpose of this measure, H-bond acceptors are determined by the method of Lipinski [Lipinski-1997]. Default: [Min: 2, Max: 11]

SetLipinskiDon

bool SetLipinskiDon(const unsigned)

Sets the required number of Lipinski hydrogen bond donors for any selected analog. For the purpose of this measure, H-bond donors are determined by the method of Lipinski [Lipinski-1997]. Default: [Min: 1, Max: 8]

SetLogP

bool SetLogP(const double)

Sets the required calculated LogP for any selected analog. Default: [Min: -1.0, Max: 5.0]

SetMartin

bool SetMartin(const double)

Sets the required Abbott Bioavailability Score (ABS) for any selected analog. This floating point ABS parameter (range 0.0-1.0) indicates the minimum allowable probability that F will be >10% in rats according the QSAR model developed and published by Yvonne Martin [Martin-2005]. A value of 0.0 will allow all compounds to pass. Default: [Min: 0.2, Max: 1.0]