RDKit::MolzipParams Struct Reference

#include <MolFragmenter.h>

Public Attributes
MolzipLabel	label = MolzipLabel::AtomMapNumber
std::vector< std::string >	atomSymbols
std::string	atomProperty
bool	enforceValenceRules = true
bool	generateCoordinates
bool	alignCoordinates

Detailed Description

Definition at line 120 of file MolFragmenter.h.

Member Data Documentation

alignCoordinates

bool RDKit::MolzipParams::alignCoordinates

Initial value:

=
      false

if true and the input fragments have coordinates, the fragments will be aligned along connection vectors in the output molecule

Definition at line 129 of file MolFragmenter.h.

atomProperty

std::string RDKit::MolzipParams::atomProperty

Definition at line 123 of file MolFragmenter.h.

atomSymbols

std::vector<std::string> RDKit::MolzipParams::atomSymbols

Definition at line 122 of file MolFragmenter.h.

enforceValenceRules

bool RDKit::MolzipParams::enforceValenceRules = true

Definition at line 124 of file MolFragmenter.h.

generateCoordinates

bool RDKit::MolzipParams::generateCoordinates

Initial value:

=
      false

if true, 2D coords will be generated for the output molecule and assigned to the input fragments as well

Definition at line 125 of file MolFragmenter.h.

label

MolzipLabel RDKit::MolzipParams::label = MolzipLabel::AtomMapNumber

Definition at line 121 of file MolFragmenter.h.

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

• MolFragmenter.h