Structure describing information about atoms for InChI generation. More...

#include <inpdef.h>

Collaboration diagram for tagInfoAtomData:

Data Fields
inf_ATOM *	at

int	num_at

AT_NUMB	StereoFlags

AT_NUMB	num_components

AT_NUMB *	pStereoFlags

int	nNumRemovedProtons

int	num_removed_iso_H

NUM_H	num_iso_H [NUM_H_ISOTOPES]

char	szRemovedProtons [MAX_LEN_REMOVED_PROTONS]

Detailed Description

Structure describing information about atoms for InChI generation.

Parameters

at	Array of atoms for InChI generation
num_at	Number of atoms
StereoFlags	Stereo flags
num_components	Number of components
pStereoFlags	Pointer to stereo flags per component
nNumRemovedProtons	Number of removed protons
num_removed_iso_H	Number of removed/exchangeable isotopic hydrogens
num_iso_H	Array with number of removed isotopic hydrogens per isotope
szRemovedProtons	String with removed protons

Field Documentation

inf_ATOM* tagInfoAtomData::at

int tagInfoAtomData::nNumRemovedProtons

int tagInfoAtomData::num_at

AT_NUMB tagInfoAtomData::num_components

NUM_H tagInfoAtomData::num_iso_H[NUM_H_ISOTOPES]

int tagInfoAtomData::num_removed_iso_H

AT_NUMB* tagInfoAtomData::pStereoFlags

AT_NUMB tagInfoAtomData::StereoFlags

char tagInfoAtomData::szRemovedProtons[MAX_LEN_REMOVED_PROTONS]

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