ichicano.h File Reference

#include "ichicant.h"

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Functions
int	GetCanonLengths (int num_at, sp_ATOM *at, ATOM_SIZES *s, T_GROUP_INFO *t_group_info)
int	AllocateCS (CANON_STAT *pCS, int num_at, int num_at_tg, int nLenCT, int nLenCTAtOnly, int nLenLinearCTStereoDble, int nLenLinearCTIsotopicStereoDble, int nLenLinearCTStereoCarb, int nLenLinearCTIsotopicStereoCarb, int nLenLinearCTTautomer, int nLenLinearCTIsotopicTautomer, int nLenIsotopic, INCHI_MODE nMode, BCN *pBCN)
int	DeAllocateCS (CANON_STAT *pCS)
void	DeAllocBCN (BCN *pBCN)
int	Canon_INChI (struct tagINCHI_CLOCK *ic, int num_atoms, int num_at_tg, sp_ATOM *at, CANON_STAT *pCS, CANON_GLOBALS *pCG, INCHI_MODE nMode, int bTautFtcn)
int	GetBaseCanonRanking (struct tagINCHI_CLOCK *ic, int num_atoms, int num_at_tg, sp_ATOM *at[], T_GROUP_INFO *t_group_info, ATOM_SIZES s[], BCN *pBCN, struct tagInchiTime *ulTimeOutTime, CANON_GLOBALS *pCG, int bFixIsoFixedH, int LargeMolecules)
int	bCanonIsFinerThanEquitablePartition (int num_atoms, sp_ATOM *at, AT_RANK *nSymmRank)
int	UpdateFullLinearCT (int num_atoms, int num_at_tg, sp_ATOM *at, AT_RANK *nRank, AT_RANK *nAtomNumber, CANON_STAT *pCS, CANON_GLOBALS *pCG, int bFirstTime)
int	FixCanonEquivalenceInfo (CANON_GLOBALS *pCG, int num_at_tg, AT_RANK *nSymmRank, AT_RANK *nCurrRank, AT_RANK *nTempRank, AT_NUMB *nAtomNumber, int *bChanged)

Function Documentation

AllocateCS()

int AllocateCS	(	CANON_STAT *	pCS,
		int	num_at,
		int	num_at_tg,
		int	nLenCT,
		int	nLenCTAtOnly,
		int	nLenLinearCTStereoDble,
		int	nLenLinearCTIsotopicStereoDble,
		int	nLenLinearCTStereoCarb,
		int	nLenLinearCTIsotopicStereoCarb,
		int	nLenLinearCTTautomer,
		int	nLenLinearCTIsotopicTautomer,
		int	nLenIsotopic,
		INCHI_MODE	nMode,
		BCN *	pBCN
	)

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bCanonIsFinerThanEquitablePartition()

int bCanonIsFinerThanEquitablePartition	(	int	num_atoms,
		sp_ATOM *	at,
		AT_RANK *	nSymmRank
	)

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Canon_INChI()

int Canon_INChI	(	struct tagINCHI_CLOCK *	ic,
		int	num_atoms,
		int	num_at_tg,
		sp_ATOM *	at,
		CANON_STAT *	pCS,
		CANON_GLOBALS *	pCG,
		INCHI_MODE	nMode,
		int	bTautFtcn
	)

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DeAllocateCS()

int DeAllocateCS

(

CANON_STAT *

pCS

)

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DeAllocBCN()

void DeAllocBCN

(

BCN *

pBCN

)

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FixCanonEquivalenceInfo()

int FixCanonEquivalenceInfo	(	CANON_GLOBALS *	pCG,
		int	num_at_tg,
		AT_RANK *	nSymmRank,
		AT_RANK *	nCurrRank,
		AT_RANK *	nTempRank,
		AT_NUMB *	nAtomNumber,
		int *	bChanged
	)

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GetBaseCanonRanking()

int GetBaseCanonRanking	(	struct tagINCHI_CLOCK *	ic,
		int	num_atoms,
		int	num_at_tg,
		sp_ATOM *	at[],
		T_GROUP_INFO *	t_group_info,
		ATOM_SIZES	s[],
		BCN *	pBCN,
		struct tagInchiTime *	ulTimeOutTime,
		CANON_GLOBALS *	pCG,
		int	bFixIsoFixedH,
		int	LargeMolecules
	)

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GetCanonLengths()

int GetCanonLengths	(	int	num_at,
		sp_ATOM *	at,
		ATOM_SIZES *	s,
		T_GROUP_INFO *	t_group_info
	)

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UpdateFullLinearCT()

int UpdateFullLinearCT	(	int	num_atoms,
		int	num_at_tg,
		sp_ATOM *	at,
		AT_RANK *	nRank,
		AT_RANK *	nAtomNumber,
		CANON_STAT *	pCS,
		CANON_GLOBALS *	pCG,
		int	bFirstTime
	)

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