inchi_dll.c File Reference

#include <stdio.h>
#include <stdlib.h>
#include <string.h>
#include <ctype.h>
#include <stdarg.h>
#include <errno.h>
#include <limits.h>
#include <float.h>
#include <math.h>
#include <locale.h>
#include "../../../INCHI_BASE/src/mode.h"
#include "../../../INCHI_BASE/src/incomdef.h"
#include "../../../INCHI_BASE/src/ichidrp.h"
#include "../../../INCHI_BASE/src/inpdef.h"
#include "../../../INCHI_BASE/src/ichi.h"
#include "../../../INCHI_BASE/src/strutil.h"
#include "../../../INCHI_BASE/src/util.h"
#include "../../../INCHI_BASE/src/ichierr.h"
#include "../../../INCHI_BASE/src/ichimain.h"
#include "../../../INCHI_BASE/src/extr_ct.h"
#include "../../../INCHI_BASE/src/ichi_io.h"
#include "../../../INCHI_BASE/src/ichicomp.h"
#include "../../../INCHI_BASE/src/inchi_api.h"
#include "../../../INCHI_BASE/src/readinch.h"
#include "../../../INCHI_BASE/src/ichitaut.h"
#include "../../../INCHI_BASE/src/ichicant.h"
#include "../../../INCHI_BASE/src/ichitime.h"
#include "../../../INCHI_BASE/src/bcf_s.h"
#include "inchi_dll.h"

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Macros
#define	REPEAT_ALL   0
#define	MIN_BOND_LENGTH   (1.0e-6)
#define	MAX_MSG_LEN   512

Functions
int	SetAtomProperties (inp_ATOM *at, MOL_COORD *szCoord, inchi_Atom *ati, int a1, int *nDim, char *pStrErr, int *err)
void	SetNumImplicitH (inp_ATOM *at, int num_atoms)
int	SetBondProperties (inp_ATOM *at, inchi_Atom *ati, int a1, int j, int nNumAtoms, int *nNumBonds, char *pStrErr, int *err)
int	SetAtomAndBondProperties (inp_ATOM *at, inchi_Atom *ati, int a1, int bDoNotAddH, char *pStrErr, int *err)
int	InpAtom0DToInchiAtom (inp_ATOM *at, int num_inp_atoms, AT_NUM *num_atoms, inchi_Atom **atom, AT_NUM *num_stereo0D, inchi_Stereo0D **stereo0D)
int	ExtractOneStructure (STRUCT_DATA *sd, INPUT_PARMS *ip, char *szTitle, inchi_InputEx *inp, INCHI_IOSTREAM *log_file, INCHI_IOSTREAM *out_file, INCHI_IOSTREAM *prb_file, ORIG_ATOM_DATA *orig_inp_data, long *num_inp)
static int	GetINCHI1 (inchi_InputEx *inp, inchi_Output *out, int enforce_std_format)
int	SetExtOrigAtDataByInChIExtInput (OAD_Polymer **ppPolymer, OAD_V3000 **ppV3000, inchi_Input_Polymer *polymer, inchi_Input_V3000 *v3000, int nat)
int	SetInChIExtInputByExtOrigAtData (OAD_Polymer *pPolymer, OAD_V3000 *pV3000, inchi_Input_Polymer **ipolymer, inchi_Input_V3000 **iv3000, int nat)
EXPIMP_TEMPLATE INCHI_API void INCHI_DECL	FreeINCHI (inchi_Output *out)
EXPIMP_TEMPLATE INCHI_API void INCHI_DECL	FreeStdINCHI (inchi_Output *out)
EXPIMP_TEMPLATE INCHI_API void INCHI_DECL	FreeStructFromStdINCHI (inchi_OutputStruct *out)
EXPIMP_TEMPLATE INCHI_API void INCHI_DECL	FreeStructFromINCHI (inchi_OutputStruct *out)
EXPIMP_TEMPLATE INCHI_API int INCHI_DECL	GetStdINCHI (inchi_Input *inp, inchi_Output *out)
EXPIMP_TEMPLATE INCHI_API int INCHI_DECL	GetINCHI (inchi_Input *inp, inchi_Output *out)
int	input_erroneously_contains_pseudoatoms (inchi_Input *inp, inchi_Output *out)
EXPIMP_TEMPLATE INCHI_API int INCHI_DECL	GetINCHIEx (inchi_InputEx *inp, inchi_Output *out)
void	produce_generation_output (inchi_Output *out, STRUCT_DATA *sd, INPUT_PARMS *ip, INCHI_IOSTREAM *log_file, INCHI_IOSTREAM *out_file)
void	copy_corrected_log_tail (inchi_Output *out, INCHI_IOSTREAM *log_file)
EXPIMP_TEMPLATE INCHI_API int INCHI_DECL	CheckINCHI (const char *szINCHI, const int strict)
int	parse_options_string (char *cmd, const char *argv[], int maxargs)
int INCHI_DECL	GetStringLength (char *p)
int INCHI_DECL	GetINCHIfromINCHI (inchi_InputINCHI *inpInChI, inchi_Output *out)
EXPIMP_TEMPLATE INCHI_API int INCHI_DECL	GetStructFromStdINCHI (inchi_InputINCHI *inpInChI, inchi_OutputStruct *outStruct)
EXPIMP_TEMPLATE INCHI_API int INCHI_DECL	GetStructFromINCHIEx (inchi_InputINCHI *inpInChI, inchi_OutputStructEx *outStruct)
EXPIMP_TEMPLATE INCHI_API int INCHI_DECL	GetStructFromINCHI (inchi_InputINCHI *inpInChI, inchi_OutputStruct *out)
EXPIMP_TEMPLATE INCHI_API void INCHI_DECL	FreeStructFromINCHIEx (inchi_OutputStructEx *out)
void	FreeInChIExtInput (inchi_Input_Polymer *polymer, inchi_Input_V3000 *v3000)

Variables
int	bInterrupted = 0

Macro Definition Documentation

MAX_MSG_LEN

#define MAX_MSG_LEN   512

MIN_BOND_LENGTH

#define MIN_BOND_LENGTH   (1.0e-6)

REPEAT_ALL

#define REPEAT_ALL   0

Function Documentation

CheckINCHI()

EXPIMP_TEMPLATE INCHI_API int INCHI_DECL CheckINCHI	(	const char *	szINCHI,
		const int	strict
	)

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copy_corrected_log_tail()

void copy_corrected_log_tail	(	inchi_Output *	out,
		INCHI_IOSTREAM *	log_file
	)

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ExtractOneStructure()

int ExtractOneStructure	(	STRUCT_DATA *	sd,
		INPUT_PARMS *	ip,
		char *	szTitle,
		inchi_InputEx *	inp,
		INCHI_IOSTREAM *	log_file,
		INCHI_IOSTREAM *	out_file,
		INCHI_IOSTREAM *	prb_file,
		ORIG_ATOM_DATA *	orig_inp_data,
		long *	num_inp
	)

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FreeINCHI()

EXPIMP_TEMPLATE INCHI_API void INCHI_DECL FreeINCHI

(

inchi_Output *

out

)

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FreeInChIExtInput()

void FreeInChIExtInput	(	inchi_Input_Polymer *	polymer,
		inchi_Input_V3000 *	v3000
	)

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FreeStdINCHI()

EXPIMP_TEMPLATE INCHI_API void INCHI_DECL FreeStdINCHI

(

inchi_Output *

out

)

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FreeStructFromINCHI()

EXPIMP_TEMPLATE INCHI_API void INCHI_DECL FreeStructFromINCHI

(

inchi_OutputStruct *

out

)

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FreeStructFromINCHIEx()

EXPIMP_TEMPLATE INCHI_API void INCHI_DECL FreeStructFromINCHIEx

(

inchi_OutputStructEx *

out

)

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FreeStructFromStdINCHI()

EXPIMP_TEMPLATE INCHI_API void INCHI_DECL FreeStructFromStdINCHI

(

inchi_OutputStruct *

out

)

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GetINCHI()

EXPIMP_TEMPLATE INCHI_API int INCHI_DECL GetINCHI	(	inchi_Input *	inp,
		inchi_Output *	out
	)

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GetINCHI1()

static int GetINCHI1 ( inchi_InputEx *  inp, inchi_Output *  out, int  enforce_std_format  )

static

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GetINCHIEx()

EXPIMP_TEMPLATE INCHI_API int INCHI_DECL GetINCHIEx	(	inchi_InputEx *	inp,
		inchi_Output *	out
	)

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GetINCHIfromINCHI()

int INCHI_DECL GetINCHIfromINCHI	(	inchi_InputINCHI *	inpInChI,
		inchi_Output *	out
	)

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GetStdINCHI()

EXPIMP_TEMPLATE INCHI_API int INCHI_DECL GetStdINCHI	(	inchi_Input *	inp,
		inchi_Output *	out
	)

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GetStringLength()

int INCHI_DECL GetStringLength

(

char *

p

)

GetStructFromINCHI()

EXPIMP_TEMPLATE INCHI_API int INCHI_DECL GetStructFromINCHI	(	inchi_InputINCHI *	inpInChI,
		inchi_OutputStruct *	out
	)

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GetStructFromINCHIEx()

EXPIMP_TEMPLATE INCHI_API int INCHI_DECL GetStructFromINCHIEx	(	inchi_InputINCHI *	inpInChI,
		inchi_OutputStructEx *	outStruct
	)

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GetStructFromStdINCHI()

EXPIMP_TEMPLATE INCHI_API int INCHI_DECL GetStructFromStdINCHI	(	inchi_InputINCHI *	inpInChI,
		inchi_OutputStruct *	outStruct
	)

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InpAtom0DToInchiAtom()

int InpAtom0DToInchiAtom	(	inp_ATOM *	at,
		int	num_inp_atoms,
		AT_NUM *	num_atoms,
		inchi_Atom **	atom,
		AT_NUM *	num_stereo0D,
		inchi_Stereo0D **	stereo0D
	)

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input_erroneously_contains_pseudoatoms()

int input_erroneously_contains_pseudoatoms	(	inchi_Input *	inp,
		inchi_Output *	out
	)

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parse_options_string()

int parse_options_string	(	char *	cmd,
		const char *	argv[],
		int	maxargs
	)

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produce_generation_output()

void produce_generation_output	(	inchi_Output *	out,
		STRUCT_DATA *	sd,
		INPUT_PARMS *	ip,
		INCHI_IOSTREAM *	log_file,
		INCHI_IOSTREAM *	out_file
	)

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SetAtomAndBondProperties()

int SetAtomAndBondProperties	(	inp_ATOM *	at,
		inchi_Atom *	ati,
		int	a1,
		int	bDoNotAddH,
		char *	pStrErr,
		int *	err
	)

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SetAtomProperties()

int SetAtomProperties	(	inp_ATOM *	at,
		MOL_COORD *	szCoord,
		inchi_Atom *	ati,
		int	a1,
		int *	nDim,
		char *	pStrErr,
		int *	err
	)

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SetBondProperties()

int SetBondProperties	(	inp_ATOM *	at,
		inchi_Atom *	ati,
		int	a1,
		int	j,
		int	nNumAtoms,
		int *	nNumBonds,
		char *	pStrErr,
		int *	err
	)

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SetExtOrigAtDataByInChIExtInput()

int SetExtOrigAtDataByInChIExtInput	(	OAD_Polymer **	ppPolymer,
		OAD_V3000 **	ppV3000,
		inchi_Input_Polymer *	polymer,
		inchi_Input_V3000 *	v3000,
		int	nat
	)

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SetInChIExtInputByExtOrigAtData()

int SetInChIExtInputByExtOrigAtData	(	OAD_Polymer *	pPolymer,
		OAD_V3000 *	pV3000,
		inchi_Input_Polymer **	ipolymer,
		inchi_Input_V3000 **	iv3000,
		int	nat
	)

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SetNumImplicitH()

void SetNumImplicitH	(	inp_ATOM *	at,
		int	num_atoms
	)

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Variable Documentation

bInterrupted

int bInterrupted = 0