RDKit::MolAlign::BestAlignmentParams Struct Reference

#include <AlignMolecules.h>

Public Attributes
int	maxMatches = 1e6
bool	symmetrizeConjugatedTerminalGroups
	matches found in a SubstructMatch().
bool	ignoreHs = true
int	numThreads = 1
	will always be used
std::vector< MatchVectType >	map
const RDNumeric::DoubleVector *	weights

Detailed Description

Definition at line 39 of file AlignMolecules.h.

Member Data Documentation

ignoreHs

bool RDKit::MolAlign::BestAlignmentParams::ignoreHs = true

terminal functional groups (like nitro or carboxylate) will be considered symmetrically

Definition at line 47 of file AlignMolecules.h.

map

std::vector<MatchVectType> RDKit::MolAlign::BestAlignmentParams::map

Definition at line 50 of file AlignMolecules.h.

maxMatches

int RDKit::MolAlign::BestAlignmentParams::maxMatches = 1e6

Definition at line 40 of file AlignMolecules.h.

numThreads

int RDKit::MolAlign::BestAlignmentParams::numThreads = 1

will always be used

Definition at line 49 of file AlignMolecules.h.

symmetrizeConjugatedTerminalGroups

bool RDKit::MolAlign::BestAlignmentParams::symmetrizeConjugatedTerminalGroups

Initial value:

=
      true

matches found in a SubstructMatch().

Definition at line 42 of file AlignMolecules.h.

weights

const RDNumeric::DoubleVector* RDKit::MolAlign::BestAlignmentParams::weights

Initial value:

=
      nullptr

(probe AtomId, ref AtomId) used to compute the alignments. If not provided, these will be generated using a substructure search.

Definition at line 55 of file AlignMolecules.h.

---

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

• AlignMolecules.h