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(type: int) -> OEIntrinsicPropOptions
OEIntrinsicPropOptions(arg2: OEIntrinsicPropOptions) -> OEIntrinsicPropOptions

Default and copy constructors.

operator=

Assignment operator.

GetAromaticJCT

GetAromaticJCT() -> int

See SetAromaticJCT method.

GetHeavyAtomCount

GetHeavyAtomCount() -> int

See SetHeavyAtomCount method.

GetMolWt

GetMolWt() -> float

See SetMolWt method.

GetRotorCount

GetRotorCount() -> int

See SetRotorCount method.

GetSp3CFrac

GetSp3CFrac() -> float

See SetSp3CFrac method.

GetTPSA

GetTPSA() -> int

See SetTPSA method.

SetAromaticJCT

SetAromaticJCT(value: int) -> bool

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

SetHeavyAtomCount(value: int) -> bool

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

SetMolWt

SetMolWt(value: float) -> bool

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

SetRotorCount

SetRotorCount(value: int) -> bool

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

SetSp3CFrac

SetSp3CFrac(value: float) -> bool

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

SetTPSA(value: int) -> bool

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