OEMatchedPairIndexSetupΒΆ

This namespace encodes symbolic constants used as bit-masks to indicate which matched pair indexing parameters are being created when invoking the OEConfigureMatchedPairIndexOptions function.

All

The combination of following constants:

BondFragLimit

Passing this constant to the OEConfigureMatchedPairIndexOptions function results in generating the following default interface to configure maximum number of fragmentation bonds allowed.

Contents of parameter -bondfraglimit
    Aliases : -blim
    Type : int
    Allow list : false
    Default : 20
    Simple : true
    Required : false
    Brief : Bond fragmentation limit

FragMinMaxRange

Passing this constant to the OEConfigureMatchedPairIndexOptions function results in generating the following default interface to configure the min and max allowed fragment sizes to be indexed.

Contents of parameter -fragGe
    Aliases : -ge
    Type : float
    Allow list : false
    Default : 85.0
    Simple : true
    Required : false
    Legal ranges :
        0.0 to 100.0
    Brief : fragments greater than or equal to this heavy atom percentage

Contents of parameter -fragLe
    Aliases : -le
    Type : float
    Allow list : false
    Default : 100.0
    Simple : true
    Required : false
    Legal ranges :
        0.0 to 100.0
    Brief : fragments less than or equal to this heavy atom percentage

FragmentationCuts

Passing this constant to the OEConfigureMatchedPairIndexOptions function results in generating the following default interface to configure the fragmentation bond cut combinations to be performed.

Contents of parameter -fragcuts
    Aliases : -cuts
    Type : string
    Allow list : true
    Default : All
    Simple : true
    Required : false
    Legal values : Single Double Triple All
    Brief : Fragmentation bond combinations
    Detail

HeavyAtomLimit

Passing this constant to the OEConfigureMatchedPairIndexOptions function results in generating the following default interface to configure the limit for the maximum number of heavy atoms allowed for an indexed molecule.

Contents of parameter -atomlimit
    Aliases : -alim
    Type : int
    Allow list : false
    Default : 100
    Simple : true
    Required : false
    Brief : Heavy atom limit

IndexHydrogenSites

Passing this constant to the OEConfigureMatchedPairIndexOptions function results in generating the following default interface to configure whether matched pairs that differ simply by hydrogen substitution is allowed.

Contents of parameter -indexhydsites
    Aliases : -indexh
    Type : bool
    Allow list : false
    Default : true
    Simple : true
    Required : false
    Brief : Index hydrogen sites

ProcessorType

Passing this constant to the OEConfigureMatchedPairIndexOptions function results in generating the following default interface to select the type of fragmentation processor to be used during indexing.

Contents of parameter -processortype
    Aliases : -ptype
    Type : string
    Allow list : false
    Default : Default
    Simple : true
    Required : false
    Legal values : Undefined Default HussainRea BemisMurcko HR BM
    Brief : Processor type
    Detail

UniquesOnly

Passing this constant to the OEConfigureMatchedPairIndexOptions function results in generating the following default interface to configure whether duplicate structures are allowed to be indexed.

Contents of parameter -unique
    Aliases : -u
    Type : bool
    Allow list : false
    Default : true
    Simple : true
    Required : false
    Brief : Unique molecules only