mol_fmt3.c File Reference

#include <stdlib.h>
#include <ctype.h>
#include <string.h>
#include <math.h>
#include <float.h>
#include <limits.h>
#include "mode.h"
#include "mol_fmt.h"
#include "ichierr.h"
#include "util.h"
#include "ichi_io.h"
#include "bcf_s.h"
#include "stb_sprintf.h"

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Functions
static int	get_actual_atom_number (int index, int n, int *orig, int *fin)
int	MolfileV3000Init (MOL_FMT_CTAB *ctab, char *pStrErr)
int	DeleteMolfileV3000Info (MOL_FMT_v3000 *v3000)
char *	inchi_fgetsLf_V3000 (char *line, INCHI_IOSTREAM *inp_stream)
int	MolfileV3000ReadField (void *data, int data_type, char **line_ptr)
int	MolfileV3000ReadKeyword (char *key, char **line_ptr)
int	MolfileV3000ReadCTABBeginAndCountsLine (MOL_FMT_CTAB *ctab, INCHI_IOSTREAM *inp_file, char *pStrErr)
int	MolfileV3000ReadSGroup (MOL_FMT_CTAB *ctab, INCHI_IOSTREAM *inp_file, int err, char *pStrErr)
int	MolfileV3000Read3DBlock (MOL_FMT_CTAB *ctab, INCHI_IOSTREAM *inp_file, int err, char *pStrErr)
int	MolfileV3000ReadCollections (MOL_FMT_CTAB *ctab, INCHI_IOSTREAM *inp_file, int err, char *pStrErr)
int	MolfileV3000ReadAtomsBlock (MOL_FMT_CTAB *ctab, INCHI_IOSTREAM *inp_file, int err, char *pStrErr)
int	MolfileV3000ReadBondsBlock (MOL_FMT_CTAB *ctab, INCHI_IOSTREAM *inp_file, int err, char *pStrErr)
int	MolfileV3000ReadTailOfCTAB (MOL_FMT_CTAB *ctab, INCHI_IOSTREAM *inp_file, int err, char *pStrErr)
int	MolfileV3000ReadHapticBond (MOL_FMT_CTAB *ctab, char **line_ptr, int **num_list, char *pStrErr)
int	MolfileV3000ReadStereoCollection (MOL_FMT_CTAB *ctab, char **line_ptr, int **num_list, char *pStrErr)
int	get_V3000_input_line_to_strbuf (INCHI_IOS_STRING *buf, INCHI_IOSTREAM *inp_stream)

Function Documentation

DeleteMolfileV3000Info()

int DeleteMolfileV3000Info

(

MOL_FMT_v3000 *

v3000

)

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get_actual_atom_number()

int get_actual_atom_number ( int  index, int  n, int *  orig, int *  fin  )

static

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get_V3000_input_line_to_strbuf()

int get_V3000_input_line_to_strbuf	(	INCHI_IOS_STRING *	buf,
		INCHI_IOSTREAM *	inp_stream
	)

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inchi_fgetsLf_V3000()

char * inchi_fgetsLf_V3000	(	char *	line,
		INCHI_IOSTREAM *	inp_stream
	)

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MolfileV3000Init()

int MolfileV3000Init	(	MOL_FMT_CTAB *	ctab,
		char *	pStrErr
	)

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MolfileV3000Read3DBlock()

int MolfileV3000Read3DBlock	(	MOL_FMT_CTAB *	ctab,
		INCHI_IOSTREAM *	inp_file,
		int	err,
		char *	pStrErr
	)

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MolfileV3000ReadAtomsBlock()

int MolfileV3000ReadAtomsBlock	(	MOL_FMT_CTAB *	ctab,
		INCHI_IOSTREAM *	inp_file,
		int	err,
		char *	pStrErr
	)

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MolfileV3000ReadBondsBlock()

int MolfileV3000ReadBondsBlock	(	MOL_FMT_CTAB *	ctab,
		INCHI_IOSTREAM *	inp_file,
		int	err,
		char *	pStrErr
	)

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MolfileV3000ReadCollections()

int MolfileV3000ReadCollections	(	MOL_FMT_CTAB *	ctab,
		INCHI_IOSTREAM *	inp_file,
		int	err,
		char *	pStrErr
	)

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MolfileV3000ReadCTABBeginAndCountsLine()

int MolfileV3000ReadCTABBeginAndCountsLine	(	MOL_FMT_CTAB *	ctab,
		INCHI_IOSTREAM *	inp_file,
		char *	pStrErr
	)

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MolfileV3000ReadField()

int MolfileV3000ReadField	(	void *	data,
		int	data_type,
		char **	line_ptr
	)

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MolfileV3000ReadHapticBond()

int MolfileV3000ReadHapticBond	(	MOL_FMT_CTAB *	ctab,
		char **	line_ptr,
		int **	num_list,
		char *	pStrErr
	)

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MolfileV3000ReadKeyword()

int MolfileV3000ReadKeyword	(	char *	key,
		char **	line_ptr
	)

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MolfileV3000ReadSGroup()

int MolfileV3000ReadSGroup	(	MOL_FMT_CTAB *	ctab,
		INCHI_IOSTREAM *	inp_file,
		int	err,
		char *	pStrErr
	)

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MolfileV3000ReadStereoCollection()

int MolfileV3000ReadStereoCollection	(	MOL_FMT_CTAB *	ctab,
		char **	line_ptr,
		int **	num_list,
		char *	pStrErr
	)

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MolfileV3000ReadTailOfCTAB()

int MolfileV3000ReadTailOfCTAB	(	MOL_FMT_CTAB *	ctab,
		INCHI_IOSTREAM *	inp_file,
		int	err,
		char *	pStrErr
	)

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