OEMCSFragDatabaseOptions

class OEMCSFragDatabaseOptions

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

See also

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.