ichister.h File Reference

#include "ichicomn.h"

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Macros
#define	PES_BIT_POINT_EDGE_STEREO   1
#define	PES_BIT_PHOSPHINE_STEREO   2
#define	PES_BIT_ARSINE_STEREO   4
#define	PES_BIT_FIX_SP3_BUG   8

Functions
int	bCanAtomBeAStereoCenter (char *elname, S_CHAR charge, S_CHAR radical)
int	bCanInpAtomBeAStereoCenter (inp_ATOM *at, int cur_at, int bPointedEdgeStereo, int bStereoAtZz)
int	bCanAtomHaveAStereoBond (char *elname, S_CHAR charge, S_CHAR radical)
int	bCanAtomBeTerminalAllene (char *elname, S_CHAR charge, S_CHAR radical)
int	bCanAtomBeMiddleAllene (char *elname, S_CHAR charge, S_CHAR radical)
int	bAtomHasValence3 (char *elname, S_CHAR charge, S_CHAR radical)
double	dot_prod3 (const double a[], const double b[])
void *	cross_prod3 (const double a[], const double b[], double result[])
int	set_stereo_parity (struct tagCANON_GLOBALS *pCG, inp_ATOM *at, sp_ATOM *at_output, int num_at, int num_removed_H, int *nMaxNumStereoAtoms, int *nMaxNumStereoBonds, INCHI_MODE nMode, int bPointedEdgeStereo, int vABParityUnknown, int bLooseTSACheck, int bStereoAtZz)
int	get_opposite_sb_atom (inp_ATOM *at, int cur_atom, int icur2nxt, int *pnxt_atom, int *pinxt2cur, int *pinxt_sb_parity_ord)

Macro Definition Documentation

PES_BIT_ARSINE_STEREO

#define PES_BIT_ARSINE_STEREO   4

PES_BIT_FIX_SP3_BUG

#define PES_BIT_FIX_SP3_BUG   8

PES_BIT_PHOSPHINE_STEREO

#define PES_BIT_PHOSPHINE_STEREO   2

PES_BIT_POINT_EDGE_STEREO

#define PES_BIT_POINT_EDGE_STEREO   1

Function Documentation

bAtomHasValence3()

int bAtomHasValence3	(	char *	elname,
		S_CHAR	charge,
		S_CHAR	radical
	)

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bCanAtomBeAStereoCenter()

int bCanAtomBeAStereoCenter	(	char *	elname,
		S_CHAR	charge,
		S_CHAR	radical
	)

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bCanAtomBeMiddleAllene()

int bCanAtomBeMiddleAllene	(	char *	elname,
		S_CHAR	charge,
		S_CHAR	radical
	)

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bCanAtomBeTerminalAllene()

int bCanAtomBeTerminalAllene	(	char *	elname,
		S_CHAR	charge,
		S_CHAR	radical
	)

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bCanAtomHaveAStereoBond()

int bCanAtomHaveAStereoBond	(	char *	elname,
		S_CHAR	charge,
		S_CHAR	radical
	)

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bCanInpAtomBeAStereoCenter()

int bCanInpAtomBeAStereoCenter	(	inp_ATOM *	at,
		int	cur_at,
		int	bPointedEdgeStereo,
		int	bStereoAtZz
	)

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cross_prod3()

void * cross_prod3	(	const double	a[],
		const double	b[],
		double	result[]
	)

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dot_prod3()

double dot_prod3	(	const double	a[],
		const double	b[]
	)

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get_opposite_sb_atom()

int get_opposite_sb_atom	(	inp_ATOM *	at,
		int	cur_atom,
		int	icur2nxt,
		int *	pnxt_atom,
		int *	pinxt2cur,
		int *	pinxt_sb_parity_ord
	)

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set_stereo_parity()

int set_stereo_parity	(	struct tagCANON_GLOBALS *	pCG,
		inp_ATOM *	at,
		sp_ATOM *	at_output,
		int	num_at,
		int	num_removed_H,
		int *	nMaxNumStereoAtoms,
		int *	nMaxNumStereoBonds,
		INCHI_MODE	nMode,
		int	bPointedEdgeStereo,
		int	vABParityUnknown,
		int	bLooseTSACheck,
		int	bStereoAtZz
	)

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