Structure describing composite atom data for InChI generation. More...

#include <inpdef.h>

Collaboration diagram for tagCompositeAtomData:

Data Fields
inp_ATOM *	at

int	num_at

int	num_removed_H

int	num_bonds

int	num_isotopic

int	bExists

int	bDeleted

int	bHasIsotopicLayer

int	bTautomeric

int	nNumRemovedProtons

NUM_H	nNumRemovedProtonsIsotopic [NUM_H_ISOTOPES]

NUM_H	num_iso_H [NUM_H_ISOTOPES]

AT_NUMB *	nOffsetAtAndH

int	num_components

Detailed Description

Structure describing composite atom data for InChI generation.

Parameters

at	Array of input atoms
num_at	Number of atoms
num_removed_H	Number of removed hydrogens
num_bonds	Number of bonds
num_isotopic	Number of isotopic atoms
bExists	Flag indicating if the atom data exists
bDeleted	Flag indicating if the atom data is deleted
bHasIsotopicLayer	Flag indicating if the atom data has isotopic layer
bTautomeric	Flag indicating if the atom data is tautomeric
nNumRemovedProtons	Number of removed protons
nNumRemovedProtonsIsotopic	Array with number of removed isotopic protons per isotope
num_iso_H	Array with number of isotopic hydrogens per isotope
nOffsetAtAndH	Array with offsets for atoms and hydrogens
num_components	Number of components

Field Documentation

◆ at

inp_ATOM* tagCompositeAtomData::at

◆ bDeleted

int tagCompositeAtomData::bDeleted

◆ bExists

int tagCompositeAtomData::bExists

◆ bHasIsotopicLayer

int tagCompositeAtomData::bHasIsotopicLayer

◆ bTautomeric

int tagCompositeAtomData::bTautomeric

◆ nNumRemovedProtons

int tagCompositeAtomData::nNumRemovedProtons

◆ nNumRemovedProtonsIsotopic

NUM_H tagCompositeAtomData::nNumRemovedProtonsIsotopic[NUM_H_ISOTOPES]

◆ nOffsetAtAndH

AT_NUMB* tagCompositeAtomData::nOffsetAtAndH

◆ num_at

int tagCompositeAtomData::num_at

◆ num_bonds

int tagCompositeAtomData::num_bonds

◆ num_components

int tagCompositeAtomData::num_components

◆ num_iso_H

NUM_H tagCompositeAtomData::num_iso_H[NUM_H_ISOTOPES]

◆ num_isotopic

int tagCompositeAtomData::num_isotopic

◆ num_removed_H

int tagCompositeAtomData::num_removed_H

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

INCHI-1-SRC/INCHI_BASE/src/inpdef.h

Data Fields