OEMCSFragDatabaseSetupΒΆ

This namespace encodes symbolic constants used as bit-masks to indicate which MCS fragmentation indexing parameters are being created when invoking the OEConfigureMCSFragDatabaseOptions function.

See also

All

The combination of following constants:

AllFrags

Passing this constant to the OEConfigureMCSFragDatabaseOptions function results in generating the following default interface to configure all fragment indexing.

Contents of parameter -allfrags
    Aliases : -all
    Type : bool
    Allow list : false
    Default : false
    Simple : true
    Required : false
    Brief : Index all fragment sizes, ignore fragment heavy atom percentage

BondFragLimit

Passing this constant to the OEConfigureMCSFragDatabaseOptions 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

FragCutsRange

Passing this constant to the OEConfigureMCSFragDatabaseOptions function results in generating the following default interface to configure the minimum and maximum fragmentation bond cuts allowed.

Contents of parameter -minfragcuts
    Aliases : -mincuts
    Type : int
    Allow list : false
    Default : 1
    Simple : true
    Required : false
    Legal ranges :
        1 to 100
    Brief : Minumum number of fragmentation cuts allowed

Contents of parameter -maxfragcuts
    Aliases : -maxcuts
    Type : int
    Allow list : false
    Default : 3
    Simple : true
    Required : false
    Legal ranges :
        1 to 100
    Brief : Maximum number of fragmentation cuts allowed

FragMinMaxRange

Passing this constant to the OEConfigureMCSFragDatabaseOptions 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 OEConfigureMCSFragDatabaseOptions 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 OEConfigureMCSFragDatabaseOptions 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 OEConfigureMCSFragDatabaseOptions 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

RingCuts

Passing this constant to the OEConfigureMCSFragDatabaseOptions function results in generating the following default interface to configure the maximum number of ring cuts allowed.

Contents of parameter -ringcuts
    Aliases : -ring
    Type : int
    Allow list : false
    Default : 0
    Simple : true
    Required : false
    Brief : Maximum number of ring fragmentation cuts allowed (0: disabled)