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)
OEIntrinsicPropOptions(const OEIntrinsicPropOptions &)
Default and copy constructors.
operator=¶
OEIntrinsicPropOptions &operator=(const OEIntrinsicPropOptions &)=default
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]