OEBemisMurckoOptions

class OEBemisMurckoOptions

The functions OEGetRingLinkerSideChainFragments and OEGetBemisMurcko both return sets of Bemis-Murcko fragments. The OEBemisMurckoOptions class can be used to specify both the OERegionType of these fragments and to add sidechains that match user-specified criteria to the main Bemis-Murcko framework.

Constructors

OEBemisMurckoOptions()

Default constructor, which sets the perceived fragment type to OERegionType_All. No additional SMARTS subsituents are set.

CreateCopy

OEBemisMurckoOptions* CreateCopy() const { return new OEBemisMurckoOptions(*this); }t

Returns a pointer to a copy of the options object.

GetRegionType

std::string GetRegionType() const

Returns the name of the OERegionType set in the options class.

GetSubstituentSearch

OEChem::OESubSearch GetSubsituentSearch() const

Returns the subsearch used to add custom substituents to the Bemis-Murcko framework.

GetUnsaturatedHeteroBonds

bool GetUnsaturatedHeteroBonds() const

Gets the boolean indicating whether sidechains beginning with unsaturated bonds to hetero atoms will be included in the main Bemis-Murcko framework.

SetRegionType

void SetRegionType(std::string regionType)

Sets the name of the OERegionType for fragments perceived.

SetSubstituentSearch

bool SetSubstituentSearch(const OEChem::OESubSearch& subsearch)

Sets an OESubSearch for custom substituents to be added to the Bemis-Murcko framework.

SetUnsaturatedHeteroBonds

void SetUnsaturatedHeteroBonds(bool includeUnsaturatedHeteroBonds)

Sets whether sidechains beginning with unsaturated bonds to hetero atoms will be included in the main Bemis-Murcko framework. To be included in the main framework when this option is true, the beginning atom of the sidechain must satisfy the OEIsHetero predicate and the bond from the framework to this sidechain must have order greater than one.

Validate

bool Validate() const

Returns true is the current settings in the options class are valid.