InChI
 
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Data Fields
tagInputAtom Struct Reference

#include <inpdef.h>

+ Collaboration diagram for tagInputAtom:

Data Fields

char elname [ATOM_EL_LEN]
 
U_CHAR el_number
 
AT_NUMB neighbor [MAXVAL]
 
AT_NUMB orig_at_number
 
AT_NUMB orig_compt_at_numb
 
S_CHAR bond_stereo [MAXVAL]
 
U_CHAR bond_type [MAXVAL]
 
S_CHAR valence
 
S_CHAR chem_bonds_valence
 
S_CHAR num_H
 
S_CHAR num_iso_H [NUM_H_ISOTOPES]
 
S_CHAR iso_atw_diff
 
S_CHAR charge
 
S_CHAR radical
 
S_CHAR bAmbiguousStereo
 
S_CHAR cFlags
 
AT_NUMB at_type
 
AT_NUMB component
 
AT_NUMB endpoint
 
AT_NUMB c_point
 
double x
 
double y
 
double z
 
S_CHAR bUsed0DParity
 
S_CHAR p_parity
 
AT_NUMB p_orig_at_num [MAX_NUM_STEREO_ATOM_NEIGH]
 
S_CHAR sb_ord [MAX_NUM_STEREO_BONDS]
 
S_CHAR sn_ord [MAX_NUM_STEREO_BONDS]
 
S_CHAR sb_parity [MAX_NUM_STEREO_BONDS]
 
AT_NUMB sn_orig_at_num [MAX_NUM_STEREO_BONDS]
 
S_CHAR bCutVertex
 
AT_NUMB nRingSystem
 
AT_NUMB nNumAtInRingSystem
 
AT_NUMB nBlockSystem
 

Field Documentation

◆ at_type

AT_NUMB tagInputAtom::at_type

◆ bAmbiguousStereo

S_CHAR tagInputAtom::bAmbiguousStereo

◆ bCutVertex

S_CHAR tagInputAtom::bCutVertex

◆ bond_stereo

S_CHAR tagInputAtom::bond_stereo[MAXVAL]

◆ bond_type

U_CHAR tagInputAtom::bond_type[MAXVAL]

◆ bUsed0DParity

S_CHAR tagInputAtom::bUsed0DParity

◆ c_point

AT_NUMB tagInputAtom::c_point

◆ cFlags

S_CHAR tagInputAtom::cFlags

◆ charge

S_CHAR tagInputAtom::charge

◆ chem_bonds_valence

S_CHAR tagInputAtom::chem_bonds_valence

◆ component

AT_NUMB tagInputAtom::component

◆ el_number

U_CHAR tagInputAtom::el_number

◆ elname

char tagInputAtom::elname[ATOM_EL_LEN]

◆ endpoint

AT_NUMB tagInputAtom::endpoint

◆ iso_atw_diff

S_CHAR tagInputAtom::iso_atw_diff

◆ nBlockSystem

AT_NUMB tagInputAtom::nBlockSystem

◆ neighbor

AT_NUMB tagInputAtom::neighbor[MAXVAL]

◆ nNumAtInRingSystem

AT_NUMB tagInputAtom::nNumAtInRingSystem

◆ nRingSystem

AT_NUMB tagInputAtom::nRingSystem

◆ num_H

S_CHAR tagInputAtom::num_H

◆ num_iso_H

S_CHAR tagInputAtom::num_iso_H[NUM_H_ISOTOPES]

◆ orig_at_number

AT_NUMB tagInputAtom::orig_at_number

◆ orig_compt_at_numb

AT_NUMB tagInputAtom::orig_compt_at_numb

◆ p_orig_at_num

AT_NUMB tagInputAtom::p_orig_at_num[MAX_NUM_STEREO_ATOM_NEIGH]

◆ p_parity

S_CHAR tagInputAtom::p_parity

◆ radical

S_CHAR tagInputAtom::radical

◆ sb_ord

S_CHAR tagInputAtom::sb_ord[MAX_NUM_STEREO_BONDS]

◆ sb_parity

S_CHAR tagInputAtom::sb_parity[MAX_NUM_STEREO_BONDS]

◆ sn_ord

S_CHAR tagInputAtom::sn_ord[MAX_NUM_STEREO_BONDS]

◆ sn_orig_at_num

AT_NUMB tagInputAtom::sn_orig_at_num[MAX_NUM_STEREO_BONDS]

◆ valence

S_CHAR tagInputAtom::valence

◆ x

double tagInputAtom::x

◆ y

double tagInputAtom::y

◆ z

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