OEMCSFragDatabaseOptions¶

class OEMCSFragDatabaseOptions

This class represents the OEMCSFragDatabaseOptions class that encapsulates properties to control an MCS fragmentation indexing.

Constructors¶

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(const OEMCSFragDatabaseOptions &options)

Copy constructor.

operator=¶

OEMCSFragDatabaseOptions &operator=(const OEMCSFragDatabaseOptions &rhs)

Assignment operator.

operator==¶

bool operator==(const OEMCSFragDatabaseOptions &rhs)

Equality operator.

ClearIndexableFragmentRange¶

void ClearIndexableFragmentRange()

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

GetFragmentationLimit¶

unsigned int GetFragmentationLimit() const

Return the bond fragmentation limit value.

GetIndexableFragmentRangeMax¶

float GetIndexableFragmentRangeMax() const

Return the maximum range of the indexable fragment filter.

GetIndexableFragmentRangeMin¶

float GetIndexableFragmentRangeMin() const

Return the minimum range of the indexable fragment filter.

GetMaxAtomFilter¶

unsigned int GetMaxAtomFilter() const

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

GetMaxFragLimit¶

unsigned int GetMaxFragLimit() const

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

GetMinFragLimit¶

unsigned int GetMinFragLimit() const

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

GetOptions¶

unsigned int GetOptions() const

Return the options setting value. The default is OEMatchedPairOptions::DefaultFragIndex.

GetRingFragLimit¶

unsigned int GetRingFragLimit() const

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¶

bool HasIndexableFragmentHeavyAtomRange() const

Returns whether a min-max range has been specified.

SetFragLimits¶

bool SetFragLimits(unsigned int mincut, unsigned in maxcut)

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¶

bool SetFragmentationLimit(unsigned int limit)

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

SetIndexableFragmentRange¶

bool SetIndexableFragmentRange(float minHeavyAtomPercent, float maxHeavyAtomPercent)

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¶

bool SetMaxAtomFilter(unsigned int numAtoms)

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

SetOptions¶

bool SetOptions(unsigned int opts)

Set the options value. The default is OEMatchedPairOptions::DefaultFragIndex.

SetRingFragLimit¶

bool SetRingFragLimit(unsigned int maxringcuts)

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.