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

#include <inpdef.h>

Collaboration diagram for tagInputAtomData:

Data Fields
inp_ATOM *	at

inp_ATOM *	at_fixed_bonds

int	num_at

int	num_removed_H

int	num_bonds

int	num_isotopic

int	bExists

int	bDeleted

int	bHasIsotopicLayer

int	bTautomeric

int	bTautPreprocessed

int	nNumRemovedProtons

NUM_H	nNumRemovedProtonsIsotopic [NUM_H_ISOTOPES]

NUM_H	num_iso_H [NUM_H_ISOTOPES]

INCHI_MODE	bTautFlags

INCHI_MODE	bTautFlagsDone

INCHI_MODE	bNormalizationFlags

Detailed Description

Structure describing input atom data for InChI generation.

Parameters

at	Array of input atoms
at_fixed_bonds	Array of input atoms with fixed bonds (tautomeric case, added or removed H)
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
bTautPreprocessed	Flag indicating if the atom data is tautomeric and preprocessed
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
bTautFlags	Tautomeric flags
bTautFlagsDone	Tautomeric flags done
bNormalizationFlags	Normalization flags

Field Documentation

◆ at

inp_ATOM* tagInputAtomData::at

◆ at_fixed_bonds

inp_ATOM* tagInputAtomData::at_fixed_bonds

◆ bDeleted

int tagInputAtomData::bDeleted

◆ bExists

int tagInputAtomData::bExists

◆ bHasIsotopicLayer

int tagInputAtomData::bHasIsotopicLayer

◆ bNormalizationFlags

INCHI_MODE tagInputAtomData::bNormalizationFlags

◆ bTautFlags

INCHI_MODE tagInputAtomData::bTautFlags

◆ bTautFlagsDone

INCHI_MODE tagInputAtomData::bTautFlagsDone

◆ bTautomeric

int tagInputAtomData::bTautomeric

◆ bTautPreprocessed

int tagInputAtomData::bTautPreprocessed

◆ nNumRemovedProtons

int tagInputAtomData::nNumRemovedProtons

◆ nNumRemovedProtonsIsotopic

NUM_H tagInputAtomData::nNumRemovedProtonsIsotopic[NUM_H_ISOTOPES]

◆ num_at

int tagInputAtomData::num_at

◆ num_bonds

int tagInputAtomData::num_bonds

◆ num_iso_H

NUM_H tagInputAtomData::num_iso_H[NUM_H_ISOTOPES]

◆ num_isotopic

int tagInputAtomData::num_isotopic

◆ num_removed_H

int tagInputAtomData::num_removed_H

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

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

Data Fields