InChI
 
Loading...
Searching...
No Matches
aromaticity.h
Go to the documentation of this file.
1/*
2 * SPDX-License-Identifier: MIT
3 * Copyright (c) 2024 IUPAC and InChI Trust
4 */
5
21#ifndef _AROMATICITY_H_
22#define _AROMATICITY_H_
23
24#include "mode.h"
25#include "inpdef.h"
26
27#ifndef COMPILE_ALL_CPP
28#ifdef __cplusplus
29extern "C" {
30#endif
31#endif
32
33struct tagINCHI_CLOCK;
34struct tagCANON_GLOBALS;
35
47int fix_aromatic_oxygen_and_sulfur( inp_ATOM *atom );
48
60int is_C_unsat_not_arom( inp_ATOM *at, int i );
61
75int is_Aryl( inp_ATOM *at, int outside_point, int attachment_pont );
76
93int check_arom_chain( inp_ATOM *at, int cur, int from, int last, int len );
94
109int replace_arom_bonds( inp_ATOM *at, int num_atoms, inp_ATOM *at2, int num_atoms2 );
110
124int mark_arom_bonds( struct tagINCHI_CLOCK *ic, struct tagCANON_GLOBALS *pCG, inp_ATOM *at, int num_atoms );
125
126#ifndef COMPILE_ALL_CPP
127#ifdef __cplusplus
128}
129#endif
130#endif
131
132#endif /* _AROMATICITY_H_ */
replace_arom_bonds
int replace_arom_bonds(inp_ATOM *at, int num_atoms, inp_ATOM *at2, int num_atoms2)
Restore resolved bond orders onto residual aromatic bonds from a reference.
Definition aromaticity.c:146
is_Aryl
int is_Aryl(inp_ATOM *at, int outside_point, int attachment_pont)
Test whether an atom is an aromatic aryl attachment carbon.
Definition aromaticity.c:120
check_arom_chain
int check_arom_chain(inp_ATOM *at, int cur, int from, int last, int len)
Verify a chain of aromatic CH carbons of a given length.
Definition aromaticity.c:35
is_C_unsat_not_arom
int is_C_unsat_not_arom(inp_ATOM *at, int i)
Test whether an atom is an unsaturated but non-aromatic carbon.
Definition aromaticity.c:91
mark_arom_bonds
int mark_arom_bonds(struct tagINCHI_CLOCK *ic, struct tagCANON_GLOBALS *pCG, inp_ATOM *at, int num_atoms)
Mark alternating (aromatic) bonds via the balanced-network kekulizer.
Definition aromaticity.c:75
fix_aromatic_oxygen_and_sulfur
int fix_aromatic_oxygen_and_sulfur(inp_ATOM *atom)
Charge a neutral, divalent aromatic oxygen or sulfur so it can be kekulized.
Definition aromaticity.c:19
tagCANON_GLOBALS
Definition ichicant.h:303
tagINCHI_CLOCK
Definition ichitime.h:50
tagInputAtom
Structure describing an input atom.
Definition inpdef.h:107