ichirvr7.c File Reference

#include <stdlib.h>
#include <string.h>
#include <math.h>
#include "mode.h"
#include "ichitime.h"
#include "ichicant.h"
#include "ichirvrs.h"
#include "inchicmp.h"
#include "inchi_gui.h"
#include "bcf_s.h"

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Functions
int	InChI2Atom (INCHI_CLOCK *ic, CANON_GLOBALS *pCG, ICHICONST INPUT_PARMS *ip, STRUCT_DATA *sd, const char *szCurHdr, long num_inp, StrFromINChI *pStruct, int iComponent, int iAtNoOffset, int bI2A_Flag, int bHasSomeFixedH, InpInChI *OneInput)
void	RemoveFixHInChIIdentical2MobH (InpInChI *pOneInput)
int	MarkDisconectedIdenticalToReconnected (InpInChI *pOneInput)
void	SetUpSrm (SRM *pSrm)
int	MergeStructureComponents (ICHICONST INPUT_PARMS *ip, STRUCT_DATA *sd, long num_inp, char *szCurHdr, ICHICONST SRM *pSrm, int bReqNonTaut, StrFromINChI *pStruct[INCHI_NUM][TAUT_NUM], InpInChI *pOneInput)
int	AllInchiToStructure (INCHI_CLOCK *ic, CANON_GLOBALS *pCG, ICHICONST INPUT_PARMS *ip_inp, STRUCT_DATA *sd_inp, long num_inp, char *szCurHdr, ICHICONST SRM *pSrm, int bHasSomeFixedH, StrFromINChI *pStruct[INCHI_NUM][TAUT_NUM], InpInChI *pOneInput)
int	AddProtonAndIsoHBalanceToMobHStruct (INCHI_CLOCK *ic, CANON_GLOBALS *pCG, ICHICONST INPUT_PARMS *ip, STRUCT_DATA *sd, long num_inp, int bHasSomeFixedH, char *szCurHdr, StrFromINChI *pStruct[INCHI_NUM][TAUT_NUM], InpInChI *pOneInput)
void	FreeStrFromINChI (StrFromINChI *pStruct[INCHI_NUM][TAUT_NUM], int nNumComponents[INCHI_NUM][TAUT_NUM])
void	FreeInpInChI (InpInChI *pOneInput)
int	CompareAllOrigInchiToRevInChI (StrFromINChI *pStruct[INCHI_NUM][TAUT_NUM], InpInChI *pOneInput, int bReqNonTaut, long num_inp, char *szCurHdr)
int	CompareAllDisconnectedOrigInchiToRevInChI (StrFromINChI *pStruct[INCHI_NUM][TAUT_NUM], InpInChI *pOneInput, int bHasSomeFixedH, long num_inp, char *szCurHdr)
int	CompareTwoPairsOfInChI (INChI *pInChI1[TAUT_NUM], INChI *pInChI2[TAUT_NUM], int bMobileH, INCHI_MODE CompareInchiFlags[])
int	CompareOneOrigInchiToRevInChI (StrFromINChI *pStruct, INChI *pInChI[TAUT_NUM], int bMobileH, int iComponent, long num_inp, char *szCurHdr, COMPONENT_REM_PROTONS *nCurRemovedProtons, INCHI_MODE CompareInchiFlags[])
INCHI_MODE	CompareReversedStereoINChI3 (INChI_Stereo *s1, INChI_Stereo *s2, ICR *picr)
INCHI_MODE	CompareReversedINChI3 (INChI *i1, INChI *i2, INChI_Aux *a1, INChI_Aux *a2, int *err)
int	AddOneMsg (char *szMsg, int used_len, int tot_len, const char *szAddMsg, const char *szDelim)
int	FillOutCompareMessage (char *szMsg, int nLenMsg, INCHI_MODE bits[])

Variables
const CMP_INCHI_MSG_GROUP	CompareInchiMsgsGroup []
const CMP_INCHI_MSG	CompareInchiMsgs []

Function Documentation

AddOneMsg()

int AddOneMsg	(	char *	szMsg,
		int	used_len,
		int	tot_len,
		const char *	szAddMsg,
		const char *	szDelim
	)

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AddProtonAndIsoHBalanceToMobHStruct()

int AddProtonAndIsoHBalanceToMobHStruct	(	INCHI_CLOCK *	ic,
		CANON_GLOBALS *	pCG,
		ICHICONST INPUT_PARMS *	ip,
		STRUCT_DATA *	sd,
		long	num_inp,
		int	bHasSomeFixedH,
		char *	szCurHdr,
		StrFromINChI *	pStruct[INCHI_NUM][TAUT_NUM],
		InpInChI *	pOneInput
	)

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AllInchiToStructure()

int AllInchiToStructure	(	INCHI_CLOCK *	ic,
		CANON_GLOBALS *	pCG,
		ICHICONST INPUT_PARMS *	ip_inp,
		STRUCT_DATA *	sd_inp,
		long	num_inp,
		char *	szCurHdr,
		ICHICONST SRM *	pSrm,
		int	bHasSomeFixedH,
		StrFromINChI *	pStruct[INCHI_NUM][TAUT_NUM],
		InpInChI *	pOneInput
	)

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CompareAllDisconnectedOrigInchiToRevInChI()

int CompareAllDisconnectedOrigInchiToRevInChI	(	StrFromINChI *	pStruct[INCHI_NUM][TAUT_NUM],
		InpInChI *	pOneInput,
		int	bHasSomeFixedH,
		long	num_inp,
		char *	szCurHdr
	)

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CompareAllOrigInchiToRevInChI()

int CompareAllOrigInchiToRevInChI	(	StrFromINChI *	pStruct[INCHI_NUM][TAUT_NUM],
		InpInChI *	pOneInput,
		int	bReqNonTaut,
		long	num_inp,
		char *	szCurHdr
	)

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CompareOneOrigInchiToRevInChI()

int CompareOneOrigInchiToRevInChI	(	StrFromINChI *	pStruct,
		INChI *	pInChI[TAUT_NUM],
		int	bMobileH,
		int	iComponent,
		long	num_inp,
		char *	szCurHdr,
		COMPONENT_REM_PROTONS *	nCurRemovedProtons,
		INCHI_MODE	CompareInchiFlags[]
	)

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CompareReversedINChI3()

INCHI_MODE CompareReversedINChI3	(	INChI *	i1,
		INChI *	i2,
		INChI_Aux *	a1,
		INChI_Aux *	a2,
		int *	err
	)

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CompareReversedStereoINChI3()

INCHI_MODE CompareReversedStereoINChI3	(	INChI_Stereo *	s1,
		INChI_Stereo *	s2,
		ICR *	picr
	)

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CompareTwoPairsOfInChI()

int CompareTwoPairsOfInChI	(	INChI *	pInChI1[TAUT_NUM],
		INChI *	pInChI2[TAUT_NUM],
		int	bMobileH,
		INCHI_MODE	CompareInchiFlags[]
	)

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FillOutCompareMessage()

int FillOutCompareMessage	(	char *	szMsg,
		int	nLenMsg,
		INCHI_MODE	bits[]
	)

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FreeInpInChI()

void FreeInpInChI

(

InpInChI *

pOneInput

)

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FreeStrFromINChI()

void FreeStrFromINChI	(	StrFromINChI *	pStruct[INCHI_NUM][TAUT_NUM],
		int	nNumComponents[INCHI_NUM][TAUT_NUM]
	)

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InChI2Atom()

int InChI2Atom	(	INCHI_CLOCK *	ic,
		CANON_GLOBALS *	pCG,
		ICHICONST INPUT_PARMS *	ip,
		STRUCT_DATA *	sd,
		const char *	szCurHdr,
		long	num_inp,
		StrFromINChI *	pStruct,
		int	iComponent,
		int	iAtNoOffset,
		int	bI2A_Flag,
		int	bHasSomeFixedH,
		InpInChI *	OneInput
	)

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MarkDisconectedIdenticalToReconnected()

int MarkDisconectedIdenticalToReconnected

(

InpInChI *

pOneInput

)

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MergeStructureComponents()

int MergeStructureComponents	(	ICHICONST INPUT_PARMS *	ip,
		STRUCT_DATA *	sd,
		long	num_inp,
		char *	szCurHdr,
		ICHICONST SRM *	pSrm,
		int	bReqNonTaut,
		StrFromINChI *	pStruct[INCHI_NUM][TAUT_NUM],
		InpInChI *	pOneInput
	)

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RemoveFixHInChIIdentical2MobH()

void RemoveFixHInChIIdentical2MobH

(

InpInChI *

pOneInput

)

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SetUpSrm()

void SetUpSrm

(

SRM *

pSrm

)

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Variable Documentation

CompareInchiMsgs

const CMP_INCHI_MSG CompareInchiMsgs[]

CompareInchiMsgsGroup

const CMP_INCHI_MSG_GROUP CompareInchiMsgsGroup[]

Initial value:

=
{
    {IDGRP_ERR,     " Error:"},
    {IDGRP_H,       " Hydrogens:"},
    {IDGRP_MOB_GRP, " Mobile-H groups:"},
    {IDGRP_ISO_AT,  " Isotopic:"},
    {IDGRP_CHARGE,  " Charge(s):"},
    {IDGRP_PROTONS, " Proton balance:"},
    {IDGRP_ISO_H,   " Exchangeable isotopic H:"},
    {IDGRP_SC,      " Stereo centers/allenes:"},
    {IDGRP_SB,      " Stereobonds/cumulenes:"},
    {IDGRP_HLAYER,  " Fixed-H layer:"},
    {IDGRP_COMP,    " Number of components:"},
    {IDGRP_CONV_ERR," Conversion encountered:"},
    {IDGRP_ZERO,    ""}
}