inchi_dll_b.h File Reference

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Macros
#define	AB_PARITY_UNKN   3 /* 3 => user marked as unknown parity */
#define	AB_PARITY_UNDF   4 /* 4 => parity cannot be defined because of symmetry or not well defined geometry */
#define	MOL2INCHI_NO_RAM   1001
#define	MOL2INCHI_BAD_COMMAND_LINE   1002

Functions
void	FreeInchi_Stereo0D (inchi_Stereo0D **stereo0D)
void	FreeInchi_Atom (inchi_Atom **at)
inchi_Atom *	CreateInchiAtom (int num_atoms)
inchi_Stereo0D *	CreateInchi_Stereo0D (int num_stereo0D)
void	FreeInchi_Input (inchi_Input *inp_at_data)
S_SHORT *	is_in_the_slist (S_SHORT *pathAtom, S_SHORT nNextAtom, int nPathLen)
int	is_element_a_metal (char szEl[])
int	InchiToInchiAtom (INCHI_IOSTREAM *inp_molfile, inchi_Stereo0D **stereo0D, int *num_stereo0D, int bDoNotAddH, int vABParityUnknown, INPUT_TYPE nInputType, inchi_Atom **at, int max_num_at, int *num_dimensions, int *num_bonds, char *pSdfLabel, char *pSdfValue, long *Id, INCHI_MODE *pInpAtomFlags, int *err, char *pStrErr)

Macro Definition Documentation

AB_PARITY_UNDF

#define AB_PARITY_UNDF   4 /* 4 => parity cannot be defined because of symmetry or not well defined geometry */

AB_PARITY_UNKN

#define AB_PARITY_UNKN   3 /* 3 => user marked as unknown parity */

MOL2INCHI_BAD_COMMAND_LINE

#define MOL2INCHI_BAD_COMMAND_LINE   1002

MOL2INCHI_NO_RAM

#define MOL2INCHI_NO_RAM   1001

Function Documentation

CreateInchi_Stereo0D()

inchi_Stereo0D * CreateInchi_Stereo0D

(

int

num_stereo0D

)

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CreateInchiAtom()

inchi_Atom * CreateInchiAtom

(

int

num_atoms

)

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FreeInchi_Atom()

void FreeInchi_Atom

(

inchi_Atom **

at

)

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FreeInchi_Input()

void FreeInchi_Input

(

inchi_Input *

inp_at_data

)

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FreeInchi_Stereo0D()

void FreeInchi_Stereo0D

(

inchi_Stereo0D **

stereo0D

)

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InchiToInchiAtom()

int InchiToInchiAtom	(	INCHI_IOSTREAM *	inp_molfile,
		inchi_Stereo0D **	stereo0D,
		int *	num_stereo0D,
		int	bDoNotAddH,
		int	vABParityUnknown,
		INPUT_TYPE	nInputType,
		inchi_Atom **	at,
		int	max_num_at,
		int *	num_dimensions,
		int *	num_bonds,
		char *	pSdfLabel,
		char *	pSdfValue,
		long *	Id,
		INCHI_MODE *	pInpAtomFlags,
		int *	err,
		char *	pStrErr
	)

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is_element_a_metal()

int is_element_a_metal

(

char

szEl[]

)

is_in_the_slist()

S_SHORT * is_in_the_slist	(	S_SHORT *	pathAtom,
		S_SHORT	nNextAtom,
		int	nPathLen
	)