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.

GetOptions

unsigned int GetOptions() const

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

HasIndexableFragmentHeavyAtomRange

bool HasIndexableFragmentHeavyAtomRange() const

Returns whether a min-max range has been specified.

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.