ichinorm.h File Reference

#include "mode.h"
#include "ichitaut.h"

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Functions
int	mark_alt_bonds_and_taut_groups (struct tagINCHI_CLOCK *ic, struct tagCANON_GLOBALS *pCG, inp_ATOM *at, inp_ATOM *at_fixed_bonds_out, int num_atoms, struct tagInchiTime *ulTimeOutTime, T_GROUP_INFO *t_group_info, INCHI_MODE *inpbTautFlags, INCHI_MODE *inpbTautFlagsDone, int nebend, int *ebend)
int	MarkTautomerGroups (struct tagCANON_GLOBALS *pCG, inp_ATOM *at, int num_atoms, T_GROUP_INFO *t_group_info, C_GROUP_INFO *c_group_info, struct BalancedNetworkStructure *pBNS, struct BalancedNetworkData *pBD)
int	MarkChargeGroups (struct tagCANON_GLOBALS *pCG, inp_ATOM *at, int num_atoms, C_GROUP_INFO *c_group_info, T_GROUP_INFO *t_group_info, struct BalancedNetworkStructure *pBNS, struct BalancedNetworkData *pBD)
int	MarkSaltChargeGroups (struct tagCANON_GLOBALS *pCG, inp_ATOM *at, int num_atoms, S_GROUP_INFO *s_group_info, T_GROUP_INFO *t_group_info, C_GROUP_INFO *c_group_info, struct BalancedNetworkStructure *pBNS, struct BalancedNetworkData *pBD)
int	MarkSaltChargeGroups2 (struct tagCANON_GLOBALS *pCG, inp_ATOM *at, int num_atoms, S_GROUP_INFO *s_group_info, T_GROUP_INFO *t_group_info, C_GROUP_INFO *c_group_info, struct BalancedNetworkStructure *pBNS, struct BalancedNetworkData *pBD)
int	MergeSaltTautGroups (struct tagCANON_GLOBALS *pCG, inp_ATOM *at, int num_atoms, S_GROUP_INFO *s_group_info, T_GROUP_INFO *t_group_info, C_GROUP_INFO *c_group_info, struct BalancedNetworkStructure *pBNS)
int	MakeIsotopicHGroup (inp_ATOM *at, int num_atoms, S_GROUP_INFO *s_group_info, T_GROUP_INFO *t_group_info)
int	remove_terminal_HDT (int num_atoms, inp_ATOM *at, int bFixTermHChrg)
int	RemoveExcessiveImplicitH (int num_atoms, int num_removed_H, inp_ATOM *at)
int	add_DT_to_num_H (int num_atoms, inp_ATOM *at)
int	MarkRingSystemsInp (inp_ATOM *at, int num_atoms, int start)
int	free_t_group_info (T_GROUP_INFO *t_group_info)
int	make_a_copy_of_t_group_info (T_GROUP_INFO *t_group_info, T_GROUP_INFO *t_group_info_orig)
int	set_tautomer_iso_sort_keys (T_GROUP_INFO *t_group_info)
int	CountTautomerGroups (sp_ATOM *at, int num_atoms, T_GROUP_INFO *t_group_info)
int	CountTautomerGroupsInpAt (inp_ATOM *at, int num_atoms, T_GROUP_INFO *t_group_info)
int	SortTautomerGroupsAndEndpoints (struct tagCANON_GLOBALS *pCG, T_GROUP_INFO *t_group_info, int num_atoms, int num_at_tg, AT_RANK *nRank)
int	FillIsotopicAtLinearCT (int num_atoms, sp_ATOM *at, const AT_RANK *nAtomNumber, AT_ISOTOPIC *LinearCTIsotopic, int nMaxLenLinearCTIsotopic, int *pnLenLinearCTIsotopic)
int	FillTautLinearCT2 (struct tagCANON_GLOBALS *pCG, int num_atoms, int num_at_tg, int bIsoTaut, const AT_RANK *nRank, const AT_RANK *nAtomNumber, const AT_RANK *nSymmRank, const AT_RANK *nRankIso, const AT_RANK *nAtomNumberIso, const AT_RANK *nSymmRankIso, AT_TAUTOMER *LinearCTTautomer, int nMaxLenLinearCTTautomer, int *pnLenLinearCTTautomer, AT_ISO_TGROUP *LinearCTIsotopicTautomer, int nMaxLenLinearCTIsotopicTautomer, int *pnLenLinearCTIsotopicTautomer, T_GROUP_INFO *t_group_info)

Function Documentation

add_DT_to_num_H()

int add_DT_to_num_H	(	int	num_atoms,
		inp_ATOM *	at
	)

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CountTautomerGroups()

int CountTautomerGroups	(	sp_ATOM *	at,
		int	num_atoms,
		T_GROUP_INFO *	t_group_info
	)

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CountTautomerGroupsInpAt()

int CountTautomerGroupsInpAt	(	inp_ATOM *	at,
		int	num_atoms,
		T_GROUP_INFO *	t_group_info
	)

FillIsotopicAtLinearCT()

int FillIsotopicAtLinearCT	(	int	num_atoms,
		sp_ATOM *	at,
		const AT_RANK *	nAtomNumber,
		AT_ISOTOPIC *	LinearCTIsotopic,
		int	nMaxLenLinearCTIsotopic,
		int *	pnLenLinearCTIsotopic
	)

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FillTautLinearCT2()

int FillTautLinearCT2	(	struct tagCANON_GLOBALS *	pCG,
		int	num_atoms,
		int	num_at_tg,
		int	bIsoTaut,
		const AT_RANK *	nRank,
		const AT_RANK *	nAtomNumber,
		const AT_RANK *	nSymmRank,
		const AT_RANK *	nRankIso,
		const AT_RANK *	nAtomNumberIso,
		const AT_RANK *	nSymmRankIso,
		AT_TAUTOMER *	LinearCTTautomer,
		int	nMaxLenLinearCTTautomer,
		int *	pnLenLinearCTTautomer,
		AT_ISO_TGROUP *	LinearCTIsotopicTautomer,
		int	nMaxLenLinearCTIsotopicTautomer,
		int *	pnLenLinearCTIsotopicTautomer,
		T_GROUP_INFO *	t_group_info
	)

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free_t_group_info()

int free_t_group_info

(

T_GROUP_INFO *

t_group_info

)

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make_a_copy_of_t_group_info()

int make_a_copy_of_t_group_info	(	T_GROUP_INFO *	t_group_info,
		T_GROUP_INFO *	t_group_info_orig
	)

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MakeIsotopicHGroup()

int MakeIsotopicHGroup	(	inp_ATOM *	at,
		int	num_atoms,
		S_GROUP_INFO *	s_group_info,
		T_GROUP_INFO *	t_group_info
	)

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mark_alt_bonds_and_taut_groups()

int mark_alt_bonds_and_taut_groups	(	struct tagINCHI_CLOCK *	ic,
		struct tagCANON_GLOBALS *	pCG,
		inp_ATOM *	at,
		inp_ATOM *	at_fixed_bonds_out,
		int	num_atoms,
		struct tagInchiTime *	ulTimeOutTime,
		T_GROUP_INFO *	t_group_info,
		INCHI_MODE *	inpbTautFlags,
		INCHI_MODE *	inpbTautFlagsDone,
		int	nebend,
		int *	ebend
	)

Underivatization, ring-chain tautomerism, OriGAtData edits, etc.

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MarkChargeGroups()

int MarkChargeGroups	(	struct tagCANON_GLOBALS *	pCG,
		inp_ATOM *	at,
		int	num_atoms,
		C_GROUP_INFO *	c_group_info,
		T_GROUP_INFO *	t_group_info,
		struct BalancedNetworkStructure *	pBNS,
		struct BalancedNetworkData *	pBD
	)

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MarkRingSystemsInp()

int MarkRingSystemsInp	(	inp_ATOM *	at,
		int	num_atoms,
		int	start
	)

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MarkSaltChargeGroups()

int MarkSaltChargeGroups	(	struct tagCANON_GLOBALS *	pCG,
		inp_ATOM *	at,
		int	num_atoms,
		S_GROUP_INFO *	s_group_info,
		T_GROUP_INFO *	t_group_info,
		C_GROUP_INFO *	c_group_info,
		struct BalancedNetworkStructure *	pBNS,
		struct BalancedNetworkData *	pBD
	)

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MarkSaltChargeGroups2()

int MarkSaltChargeGroups2	(	struct tagCANON_GLOBALS *	pCG,
		inp_ATOM *	at,
		int	num_atoms,
		S_GROUP_INFO *	s_group_info,
		T_GROUP_INFO *	t_group_info,
		C_GROUP_INFO *	c_group_info,
		struct BalancedNetworkStructure *	pBNS,
		struct BalancedNetworkData *	pBD
	)

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MarkTautomerGroups()

int MarkTautomerGroups	(	struct tagCANON_GLOBALS *	pCG,
		inp_ATOM *	at,
		int	num_atoms,
		T_GROUP_INFO *	t_group_info,
		C_GROUP_INFO *	c_group_info,
		struct BalancedNetworkStructure *	pBNS,
		struct BalancedNetworkData *	pBD
	)

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MergeSaltTautGroups()

int MergeSaltTautGroups	(	struct tagCANON_GLOBALS *	pCG,
		inp_ATOM *	at,
		int	num_atoms,
		S_GROUP_INFO *	s_group_info,
		T_GROUP_INFO *	t_group_info,
		C_GROUP_INFO *	c_group_info,
		struct BalancedNetworkStructure *	pBNS
	)

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remove_terminal_HDT()

int remove_terminal_HDT	(	int	num_atoms,
		inp_ATOM *	at,
		int	bFixTermHChrg
	)

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RemoveExcessiveImplicitH()

int RemoveExcessiveImplicitH	(	int	num_atoms,
		int	num_removed_H,
		inp_ATOM *	at
	)

set_tautomer_iso_sort_keys()

int set_tautomer_iso_sort_keys

(

T_GROUP_INFO *

t_group_info

)

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SortTautomerGroupsAndEndpoints()

int SortTautomerGroupsAndEndpoints	(	struct tagCANON_GLOBALS *	pCG,
		T_GROUP_INFO *	t_group_info,
		int	num_atoms,
		int	num_at_tg,
		AT_RANK *	nRank
	)

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