OEIntrinsicPropOptions

Attention

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

class OEIntrinsicPropOptions : public OESystem::OEOptions

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

The OEIntrinsicPropOptions class defines the following public methods:

GetAromaticJCT and SetAromaticJCT
GetHeavyAtomCount and SetHeavyAtomCount
GetMolWt and SetMolWt
GetRotorCount and SetRotorCount
GetSp3CFrac and SetSp3CFrac
GetTPSA and SetTPSA

Constructors

OEIntrinsicPropOptions(const unsigned type = OEBroodMolPropertyType::MIN)
OEIntrinsicPropOptions(const OEIntrinsicPropOptions&)

Default and copy constructors.

operator=

OEIntrinsicPropOptions &operator=(const OEIntrinsicPropOptions &)

Assignment operator.

GetAromaticJCT

unsigned GetAromaticJCT() const

See SetAromaticJCT method.

GetHeavyAtomCount

unsigned GetHeavyAtomCount() const

See SetHeavyAtomCount method.

GetMolWt

double GetMolWt() const

See SetMolWt method.

GetRotorCount

unsigned GetRotorCount() const

See SetRotorCount method.

GetSp3CFrac

double GetSp3CFrac() const

See SetSp3CFrac method.

GetTPSA

unsigned GetTPSA() const

See SetTPSA method.

SetAromaticJCT

bool SetAromaticJCT(const unsigned)

Sets the aromatic ring count for any selected analog. The number of aromatic rings is defined as the number of aromatic rings is #aromatic bonds - #aromatic atoms + 1 Default: [Min: 0, Max: 5]

SetHeavyAtomCount

bool SetHeavyAtomCount(const unsigned)

Sets the number of heavy atoms for any selected analog. Default: [Min: 7, Max: 35]

SetMolWt

bool SetMolWt(const double)

Sets the required molecular weight for any selected analog. Default: [Min: 100, Max: 500]

SetRotorCount

bool SetRotorCount(const unsigned)

Sets the required number of rotatable bonds for any selected analog. Default: [Min: 0, Max: 13]

SetSp3CFrac

bool SetSp3CFrac(const double)

Sets the required fraction of carbons that are sp³ for any selected analog. There is some evidence that increasing the fraction of carbons in a series that are sp³ (escaping from “Flatland”) improved success in clinical trials [Lovering-2009]. Default: [Min: 0.3, Max: 1.0]

SetTPSA

bool SetTPSA(const unsigned)

Sets the required topological polar surface area (TPSA) for any selected analog. Default: [Min: 60, Max: 150]