MTK++ Latest version: 0.2.0

Public Attributes
MTKpp::stdBond Struct Reference

Container for standard bond info. More...

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

List of all members.

Public Attributes

int atom1
 atom 1 index
int atom2
 atom 2 index
int type
 bond type definitions
int stereo
 bond stereo
int topology
 bond topology definitions
int kind
double length
 bond length

Detailed Description

Container for standard bond info.


Member Data Documentation

bond type definitions

  • 0 = Undefined
  • 1 = Single
  • 2 = Double
  • 3 = Triple
  • 4 = Aromatic
  • 5 = Single or Double
  • 6 = Single or Aromatic
  • 7 = Double or Aromatic
  • 8 = Any type

Referenced by MTKpp::stdFrag::addStdBond(), MTKpp::connections::bondByLibrary(), MTKpp::stdFrag::generateAdjMatrix(), MTKpp::stdFrag::generateHeavyAdjMatrix(), MTKpp::stdFrag::generateSimpleFP(), main(), and MTKpp::prepParser::readFragment().

bond stereo

  • Definitions for Single Bonds
    1. 0 = Not stereo
    2. 1 = Up
    3. 4 = Either
    4. 6 = Down
  • Definitions for Double Bonds
    1. 0 = Use x,y,z coords from atom block to determine cis or trans
    2. 3 = Either cis or trans

Referenced by MTKpp::stdFrag::addStdBond(), MTKpp::connections::bondByLibrary(), main(), and MTKpp::prepParser::readFragment().

bond topology definitions

  • 0 = Either
  • 1 = Ring
  • 2 = Chain

Referenced by MTKpp::stdFrag::addStdBond(), MTKpp::connections::bondByLibrary(), main(), and MTKpp::prepParser::readFragment().


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

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