OEMCSFragDatabaseOptions

class OEMCSFragDatabaseOptions

Encapsulates the properties that control MCS fragmentation indexing.

Constructors

OEMCSFragDatabaseOptions() -> OEMCSFragDatabaseOptions

Default constructor that initializes an OEMCSFragDatabaseOptions object with the following properties:

**Default parameters of OEMCSFragDatabaseOptions**
Property	Default value
options	`OEMatchedPairOptions_DefaultFragIndex`
maximum allowed fragmentation bonds for indexed molecules	20
maximum allowed heavy atoms for indexed molecules	100
indexable fragment filter based on min,max heavy atom percentage of the input structure	85-100%

OEMCSFragDatabaseOptions(arg2: OEMCSFragDatabaseOptions) -> OEMCSFragDatabaseOptions

Copy constructor.

ClearIndexableFragmentRange

ClearIndexableFragmentRange() -> None

Clears the min-max range, which removes the fragment range filter and results in indexing fragments of all sizes.

GetFragmentationLimit

GetFragmentationLimit() -> int

Return the bond fragmentation limit value.

GetIndexableFragmentRangeMax

GetIndexableFragmentRangeMax() -> float

Return the maximum range of the indexable fragment filter.

GetIndexableFragmentRangeMin

GetIndexableFragmentRangeMin() -> float

Return the minimum range of the indexable fragment filter.

GetMaxAtomFilter

GetMaxAtomFilter() -> int

Return the maximum heavy atom filter value. Input structures with more than this number of heavy atoms will be rejected.

GetMaxFragLimit

GetMaxFragLimit() -> int

Return the maximum number of fragmentation bonds that are allowed to be cut. Structures with more than this limit are not fragmented.

GetMinFragLimit

GetMinFragLimit() -> int

Return the minimum number of fragmentation bonds that are allowed to be cut. Structures with less than this limit are not fragmented.

GetOptions

GetOptions() -> int

Return the options setting value. The default is OEMatchedPairOptions_DefaultFragIndex.

GetRingFragLimit

GetRingFragLimit() -> int

Return the maximum number of ring fragmentation bonds that are allowed to be cut. Structures with more possible ring bonds than this limit will not have ring bonds fragmented.

HasIndexableFragmentHeavyAtomRange

HasIndexableFragmentHeavyAtomRange() -> bool

Returns whether a min-max range has been specified.

SetFragLimits

SetFragLimits(minval: int, maxval: int) -> bool

Sets the min and max range of fragmentation bond cuts.

Warning

Very high limits for the allowed number of fragmentation bonds will have severe performance implications for indexing due to the combinatorial explosion in the number of fragmentation cores generated.

SetFragmentationLimit

SetFragmentationLimit(limit: int) -> bool

Set the bond fragmentation limit. Any structures that generate more fragmentation bonds than this limit are rejected.

SetIndexableFragmentRange

SetIndexableFragmentRange(minHeavyAtomPercent: float,
                          maxHeavyAtomPercent: float) -> bool

Sets the min-max heavy atom percentage range to request which fragment sizes should be indexed. The default is 85-100% of the input structures.

SetMaxAtomFilter

SetMaxAtomFilter(numAtoms: int) -> bool

Sets the maximum heavy atom filter value. Input structures with more than this number of heavy atoms will be rejected for indexing.

SetOptions

SetOptions(opts: int) -> bool

Set the options value. The default is OEMatchedPairOptions_DefaultFragIndex.

SetRingFragLimit

SetRingFragLimit(val: int) -> bool

Sets maximum number of ring cuts allowed. Structures with more possible ring bonds than this limit will not have ring bonds fragmented.

Warning

Very high limits for the allowed number of ring fragmentation bonds will have severe performance implications for indexing due to the combinatorial explosion in the number of fragmentation cores generated.