Structure describing original atom data. More...

#include <inpdef.h>

Collaboration diagram for tagOrigAtom:

Data Fields
inp_ATOM *	at

int	num_dimensions

int	num_inp_bonds

int	num_inp_atoms

int	num_components

int	bDisconnectSalts

int	bDisconnectCoord

AT_NUMB *	nCurAtLen

AT_NUMB *	nOldCompNumber

int	nNumEquSets

AT_NUMB *	nEquLabels

AT_NUMB *	nSortedOrder

int	bSavedInINCHI_LIB [INCHI_NUM]

int	bPreprocessed [INCHI_NUM]

MOL_COORD *	szCoord

OAD_Polymer *	polymer

OAD_V3000 *	v3000

int	valid_polymer

int	n_zy

Detailed Description

Structure describing original atom data.

Parameters

at	Array of input atoms
num_dimensions	Number of dimensions (2D or 3D)
num_inp_bonds	Number of input bonds
num_inp_atoms	Number of input atoms
num_components	Number of components in the structure
bDisconnectSalts	Flag indicating whether salt disconnection is possible
bDisconnectCoord	Flag indicating whether coordinate disconnection is needed
nCurAtLen	Array with current atom counts per component
nOldCompNumber	Array with old component numbers
nNumEquSets	Number of found component equivalence sets
nEquLabels	Array with equivalence labels for atoms
nSortedOrder	Array with sorted order of components
bSavedInINCHI_LIB	Array indicating if saved in InChI library
bPreprocessed	Array indicating if preprocessed
szCoord	Array of molecular coordinates
polymer	Pointer to polymer data structure
v3000	Pointer to V3000 data structure
valid_polymer	Flag indicating if polymer data is valid
n_zy	Number of non-polymeric pseudoatoms (Zy)

Field Documentation

◆ at

inp_ATOM* tagOrigAtom::at

◆ bDisconnectCoord

int tagOrigAtom::bDisconnectCoord

◆ bDisconnectSalts

int tagOrigAtom::bDisconnectSalts

◆ bPreprocessed

int tagOrigAtom::bPreprocessed[INCHI_NUM]

◆ bSavedInINCHI_LIB

int tagOrigAtom::bSavedInINCHI_LIB[INCHI_NUM]

◆ n_zy

int tagOrigAtom::n_zy

◆ nCurAtLen

AT_NUMB* tagOrigAtom::nCurAtLen

◆ nEquLabels

AT_NUMB* tagOrigAtom::nEquLabels

◆ nNumEquSets

int tagOrigAtom::nNumEquSets

◆ nOldCompNumber

AT_NUMB* tagOrigAtom::nOldCompNumber

◆ nSortedOrder

AT_NUMB* tagOrigAtom::nSortedOrder

◆ num_components

int tagOrigAtom::num_components

◆ num_dimensions

int tagOrigAtom::num_dimensions

◆ num_inp_atoms

int tagOrigAtom::num_inp_atoms

◆ num_inp_bonds

int tagOrigAtom::num_inp_bonds

◆ polymer

OAD_Polymer* tagOrigAtom::polymer

◆ szCoord

MOL_COORD* tagOrigAtom::szCoord

◆ v3000

OAD_V3000* tagOrigAtom::v3000

◆ valid_polymer

int tagOrigAtom::valid_polymer

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

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

Data Fields