OEBemisMurckoOptions

class OEBemisMurckoOptions : public OESystem::OEOptions

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() -> OEBemisMurckoOptions
OEBemisMurckoOptions(arg2: OEBemisMurckoOptions) -> OEBemisMurckoOptions
Default constructor, which sets the perceived fragment type to All, as defined in the OERegionType namespace. No additional SMARTS substituents are set.

CreateCopy

CreateCopy() -> OEBemisMurckoOptions

Returns a pointer to a copy of the options object.

GetRegionType

GetRegionType() -> str

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

GetSubstituentSearch

GetSubstituentSearch() -> OESubSearch

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

GetUnsaturatedHeteroBonds

GetUnsaturatedHeteroBonds() -> bool

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

SetRegionType

SetRegionType(value: str) -> bool

Sets the name of the OERegionType for fragments perceived.

SetSubstituentSearch

SetSubstituentSearch(value: OESubSearch) -> bool

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

SetUnsaturatedHeteroBonds

SetUnsaturatedHeteroBonds(value: bool) -> bool

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

Validate() -> bool

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