RDKit::SubsetOptions Struct Reference

Subsetting Options for copyMolSubset. More...

#include <Subset.h>

Public Attributes
bool	sanitize
bool	clearComputedProps
bool	copyAsQuery = false
bool	copyCoordinates
unsigned int	conformerIdx
SubsetMethod	method

Detailed Description

Subsetting Options for copyMolSubset.

Definition at line 42 of file Subset.h.

Member Data Documentation

clearComputedProps

bool RDKit::SubsetOptions::clearComputedProps

Initial value:

=
      false

clear all computed props on the subsetted molecule

Definition at line 45 of file Subset.h.

conformerIdx

unsigned int RDKit::SubsetOptions::conformerIdx

Initial value:

=
      -1u

What conformer idx to use for the coordinates default is -1

Definition at line 50 of file Subset.h.

copyAsQuery

bool RDKit::SubsetOptions::copyAsQuery = false

Return the subset as a query

Definition at line 47 of file Subset.h.

copyCoordinates

bool RDKit::SubsetOptions::copyCoordinates

Initial value:

=
      true

*Copy the active coordinates from the molecule

Definition at line 48 of file Subset.h.

method

SubsetMethod RDKit::SubsetOptions::method

Initial value:

=
      SubsetMethod::BONDS_BETWEEN_ATOMS

Subsetting method to use. Note if atoms and bonds are fully specified the method is ignored.

Definition at line 53 of file Subset.h.

sanitize

bool RDKit::SubsetOptions::sanitize

Initial value:

=
      false

perform sanitization automatically on the subset

Definition at line 43 of file Subset.h.

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The documentation for this struct was generated from the following file:

• Subset.h