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Data Fields
A_MOL_FMT_v3000 Struct Reference

Data structure for V3000 representation in the MOL format. More...

#include <mol_fmt.h>

+ Collaboration diagram for A_MOL_FMT_v3000:

Data Fields

int n_non_star_atoms
 
int n_star_atoms
 
int * atom_index_orig
 
int * atom_index_fin
 
int n_sgroups
 
int n_3d_constraints
 
int n_collections
 
int n_non_haptic_bonds
 
int n_haptic_bonds
 
NUM_LISTS * haptic_bonds
 
int n_steabs
 
NUM_LISTS * steabs
 
int n_sterel
 
NUM_LISTS * sterel
 
int n_sterac
 
NUM_LISTS * sterac
 

Detailed Description

Data structure for V3000 representation in the MOL format.

Parameters
n_non_star_atomsNumber of non-star atoms.
n_star_atomsNumber of star atoms.
atom_index_origOriginal atom indices as supplied.
atom_index_finFinal atom indices, with -1 for star atoms.
n_sgroupsNumber of S-groups.
n_3d_constraintsNumber of 3D constraints.
n_collectionsNumber of collections.
n_non_haptic_bondsNumber of non-haptic bonds.
n_haptic_bondsNumber of haptic bonds.
haptic_bondsPointer to the list of haptic bonds (int* contains bond type, non-star atom number, nendpts, then endpts themselves).
n_steabsNumber of absolute stereo groups.
steabsPointer to the list of absolute stereo groups (e.g. R and S).
n_sterelNumber of relative stereo groups.
sterelPointer to the list of relative stereo groups (OR - describes the orientation of groups relative to each other, such as in cis- and trans-isomers).
n_steracNumber of racemic stereo groups.
steracPointer to the list of racemic stereo groups (AND - equal 50:50 mixture of two enantiomers of a chiral molecule).

Field Documentation

◆ atom_index_fin

int* A_MOL_FMT_v3000::atom_index_fin

◆ atom_index_orig

int* A_MOL_FMT_v3000::atom_index_orig

◆ haptic_bonds

NUM_LISTS* A_MOL_FMT_v3000::haptic_bonds

◆ n_3d_constraints

int A_MOL_FMT_v3000::n_3d_constraints

◆ n_collections

int A_MOL_FMT_v3000::n_collections

◆ n_haptic_bonds

int A_MOL_FMT_v3000::n_haptic_bonds

◆ n_non_haptic_bonds

int A_MOL_FMT_v3000::n_non_haptic_bonds

◆ n_non_star_atoms

int A_MOL_FMT_v3000::n_non_star_atoms

◆ n_sgroups

int A_MOL_FMT_v3000::n_sgroups

◆ n_star_atoms

int A_MOL_FMT_v3000::n_star_atoms

◆ n_steabs

int A_MOL_FMT_v3000::n_steabs

◆ n_sterac

int A_MOL_FMT_v3000::n_sterac

◆ n_sterel

int A_MOL_FMT_v3000::n_sterel

◆ steabs

NUM_LISTS* A_MOL_FMT_v3000::steabs

◆ sterac

NUM_LISTS* A_MOL_FMT_v3000::sterac

◆ sterel

NUM_LISTS* A_MOL_FMT_v3000::sterel
The documentation for this struct was generated from the following file: