MTK++ Latest version: 0.2.0

Public Attributes
MTKpp::stdRing Struct Reference

Container for standard ring info. More...

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

List of all members.

Public Attributes

std::vector< int > atoms
 atom indices 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.

Detailed Description

Container for standard ring info.


Member Data Documentation

std::vector<int> MTKpp::stdRing::atoms

atom indices in ring

Referenced by MTKpp::stdFrag::addStdRing(), and main().

Is the ring planar?

  • 0 = No
  • 1 = Yes

Referenced by MTKpp::stdFrag::addStdRing(), MTKpp::stdFrag::generateSimpleFP(), and main().

Is the ring aromatic?

  • 0 = No
  • 1 = Yes

Referenced by MTKpp::stdFrag::addStdRing(), MTKpp::stdFrag::generateSimpleFP(), and main().

Is the ring a heterocycle?

  • 0 = No
  • 1 = yes

Referenced by MTKpp::stdFrag::addStdRing(), MTKpp::stdFrag::generateSimpleFP(), and main().

Number of heteroatoms.

Referenced by MTKpp::stdFrag::addStdRing(), and main().

Number of Nitrogen atoms.

Referenced by MTKpp::stdFrag::addStdRing(), MTKpp::stdFrag::generateSimpleFP(), and main().

Number of Oxygen atoms.

Referenced by MTKpp::stdFrag::addStdRing(), MTKpp::stdFrag::generateSimpleFP(), and main().

Number of Sulfur atoms.

Referenced by MTKpp::stdFrag::addStdRing(), MTKpp::stdFrag::generateSimpleFP(), and main().


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

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