MTK++ Latest version: 0.2.0

Public Attributes
MTKpp::ring Struct Reference

Container for ring info. More...

#include <mtkpp/src/Molecule/ring.h>

List of all members.

Public Attributes

int index
 internal index
std::vector< atom * > atoms
 Atoms in ring.
int size
 Size of ring.
int planar
int aromatic
int hetero
int nHetero
 Number of heteroatoms.
int nNitrogen
 Number of Nitrogen atoms.
int nOxygen
 Number of Oxygen atoms.
int nSulfur
 Number of Sulfur atoms.
std::vector< atom * > connPts
 connection points
Eigen::VectorXd centroid
 Centroid.
Eigen::MatrixXd planeNormal
 plane and normal

Detailed Description

Container for ring info.

Author:
Martin Peters
Date:
2005

Member Data Documentation

internal index

Referenced by MTKpp::molecule::addRing(), and MTKpp::rings::getPlaneNormal().

std::vector<atom*> MTKpp::ring::atoms

Is the ring planar?

  • 0 = No
  • 1 = Yes

Referenced by MTKpp::molecule::addRing(), MTKpp::atomTyper::assignStdRings(), and MTKpp::rings::kekulize().

Is the ring a heterocycle?

  • 0 = No
  • 1 = yes

Referenced by MTKpp::molecule::addRing(), and MTKpp::atomTyper::assignStdRings().

Number of heteroatoms.

Referenced by MTKpp::molecule::addRing(), and MTKpp::atomTyper::assignStdRings().

Number of Nitrogen atoms.

Referenced by MTKpp::molecule::addRing(), and MTKpp::atomTyper::assignStdRings().

Number of Oxygen atoms.

Referenced by MTKpp::molecule::addRing(), and MTKpp::atomTyper::assignStdRings().

Number of Sulfur atoms.

Referenced by MTKpp::molecule::addRing(), and MTKpp::atomTyper::assignStdRings().

std::vector<atom*> MTKpp::ring::connPts

connection points

Eigen::VectorXd MTKpp::ring::centroid
Eigen::MatrixXd MTKpp::ring::planeNormal

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

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