readinch.c File Reference

#include <stdlib.h>
#include <limits.h>
#include <math.h>
#include <float.h>
#include <string.h>
#include <ctype.h>
#include "mode.h"
#include "ichierr.h"
#include "extr_ct.h"
#include "ichi_io.h"
#include "inchi_api.h"
#include "readinch.h"
#include "bcf_s.h"

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Macros
#define	NO_ATOM   (-1) /* non-existent (central) atom */
#define	AT_BONDS_VAL(AT, I)   AT[I].chem_bonds_valence
#define	ISOLATED_ATOM   15
#define	NUM_ISO_Hk(AT, I, K)   AT[I].num_iso_H[K]
#define	inchi_NUMH2(AT, N)   NUMH(AT,N)
#define	AT_NUM_BONDS(AT)   (AT).valence
#define	IS_METAL_ATOM(AT, I)   is_el_a_metal( AT[I].el_number )
#define	MAX_CHAIN_LEN   20

Functions
void	find_and_interpret_structure_header (char *szLine, char *pSdfLabel, char *pSdfValue, unsigned long *Id, int hlen, ReadINCHI_CtlData *ir)
inchi_Stereo0D *	CreateInchi_Stereo0D (int num_stereo0D)
void	FreeInchi_Stereo0D (inchi_Stereo0D **stereo0D)
int	Extract0DParities (inp_ATOM *at, int nNumAtoms, inchi_Stereo0D *stereo0D, int num_stereo0D, char *pStrErr, int *err, int vABParityUnknown)
char *	FindToken (INCHI_IOSTREAM *inp_file, int *bTooLongLine, const char *sToken, int lToken, char *szLine, int nLenLine, char *p, int *res)
char *	LoadLine (INCHI_IOSTREAM *inp_file, int *bTooLongLine, int *bItemIsOver, char **s, char *szLine, int nLenLine, int nMinLen2Load, char *p, int *res)
int	InchiToInpAtom (INCHI_IOSTREAM *inp_file, MOL_COORD **szCoord, int bDoNotAddH, int vABParityUnknown, INPUT_TYPE nInputType, inp_ATOM **at, int max_num_at, int *num_dimensions, int *num_bonds, char *pSdfLabel, char *pSdfValue, unsigned long *Id, INCHI_MODE *pInpAtomFlags, int *err, char *pStrErr)

Variables
char	szLine_i2i [INCHI_LINE_LEN]

Macro Definition Documentation

AT_BONDS_VAL

#define AT_BONDS_VAL	(		AT,
			I
	)		AT[I].chem_bonds_valence

AT_NUM_BONDS

#define AT_NUM_BONDS

(

AT

)

(AT).valence

inchi_NUMH2

#define inchi_NUMH2	(		AT,
			N
	)		NUMH(AT,N)

IS_METAL_ATOM

#define IS_METAL_ATOM	(		AT,
			I
	)		is_el_a_metal( AT[I].el_number )

ISOLATED_ATOM

#define ISOLATED_ATOM   15

MAX_CHAIN_LEN

#define MAX_CHAIN_LEN   20

NO_ATOM

#define NO_ATOM   (-1) /* non-existent (central) atom */

NUM_ISO_Hk

#define NUM_ISO_Hk	(		AT,
			I,
			K
	)		AT[I].num_iso_H[K]

Function Documentation

CreateInchi_Stereo0D()

inchi_Stereo0D * CreateInchi_Stereo0D

(

int

num_stereo0D

)

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Extract0DParities()

int Extract0DParities	(	inp_ATOM *	at,
		int	nNumAtoms,
		inchi_Stereo0D *	stereo0D,
		int	num_stereo0D,
		char *	pStrErr,
		int *	err,
		int	vABParityUnknown
	)

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find_and_interpret_structure_header()

void find_and_interpret_structure_header	(	char *	szLine,
		char *	pSdfLabel,
		char *	pSdfValue,
		unsigned long *	Id,
		int	hlen,
		ReadINCHI_CtlData *	ir
	)

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FindToken()

char * FindToken	(	INCHI_IOSTREAM *	inp_file,
		int *	bTooLongLine,
		const char *	sToken,
		int	lToken,
		char *	szLine,
		int	nLenLine,
		char *	p,
		int *	res
	)

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FreeInchi_Stereo0D()

void FreeInchi_Stereo0D

(

inchi_Stereo0D **

stereo0D

)

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InchiToInpAtom()

int InchiToInpAtom	(	INCHI_IOSTREAM *	inp_file,
		MOL_COORD **	szCoord,
		int	bDoNotAddH,
		int	vABParityUnknown,
		INPUT_TYPE	nInputType,
		inp_ATOM **	at,
		int	max_num_at,
		int *	num_dimensions,
		int *	num_bonds,
		char *	pSdfLabel,
		char *	pSdfValue,
		unsigned long *	Id,
		INCHI_MODE *	pInpAtomFlags,
		int *	err,
		char *	pStrErr
	)

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LoadLine()

char * LoadLine	(	INCHI_IOSTREAM *	inp_file,
		int *	bTooLongLine,
		int *	bItemIsOver,
		char **	s,
		char *	szLine,
		int	nLenLine,
		int	nMinLen2Load,
		char *	p,
		int *	res
	)

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Variable Documentation

szLine_i2i

char szLine_i2i[INCHI_LINE_LEN]