readinch.h File Reference

#include "mode.h"
#include "inchi_api.h"
#include "inpdef.h"

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Data Structures
struct	ReadINCHI_CtlData

Macros
#define	_READINCH_H_
#define	INPUT_FILE   INCHI_IOSTREAM
#define	MIN_BOND_LENGTH   (1.0e-6)
#define	INCHI_LINE_LEN   262144 /*32767*/ /*512*/ /*1024*/ /*256*/
#define	INCHI_LINE_ADD   32767 /*384*/ /*128*/ /*64*/

Typedefs
typedef struct ReadINCHI_CtlData	ReadINCHI_CtlData

Functions
char *	FindToken (INCHI_IOSTREAM *inp_molfile, int *bTooLongLine, const char *sToken, int lToken, char *szLine, int nLenLine, char *p, int *res)
char *	LoadLine (INPUT_FILE *inp_molfile, int *bTooLongLine, int *bItemIsOver, char **s, char *szLine, int nLenLine, int nMinLen2Load, char *p, int *res)
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)
int	InchiToInpAtom (INCHI_IOSTREAM *inp_molfile, 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)

Macro Definition Documentation

_READINCH_H_

#define _READINCH_H_

INCHI_LINE_ADD

#define INCHI_LINE_ADD   32767 /*384*/ /*128*/ /*64*/

INCHI_LINE_LEN

#define INCHI_LINE_LEN   262144 /*32767*/ /*512*/ /*1024*/ /*256*/

INPUT_FILE

#define INPUT_FILE   INCHI_IOSTREAM

MIN_BOND_LENGTH

#define MIN_BOND_LENGTH   (1.0e-6)

Typedef Documentation

ReadINCHI_CtlData

typedef struct ReadINCHI_CtlData ReadINCHI_CtlData

Function Documentation

CreateInchi_Stereo0D()

inchi_Stereo0D * CreateInchi_Stereo0D

(

int

num_stereo0D

)

Extract0DParities()

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

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FindToken()

char * FindToken	(	INCHI_IOSTREAM *	inp_molfile,
		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

)

InchiToInpAtom()

int InchiToInpAtom	(	INCHI_IOSTREAM *	inp_molfile,
		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	(	INPUT_FILE *	inp_molfile,
		int *	bTooLongLine,
		int *	bItemIsOver,
		char **	s,
		char *	szLine,
		int	nLenLine,
		int	nMinLen2Load,
		char *	p,
		int *	res
	)