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* International Chemical Identifier (InChI)
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* Software version 1.03
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* Originally developed at NIST
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* Modifications and additions by IUPAC and the InChI Trust
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* The InChI library and programs are free software developed under the
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* auspices of the International Union of Pure and Applied Chemistry (IUPAC);
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* you can redistribute this software and/or modify it under the terms of
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* the GNU Lesser General Public License as published by the Free Software
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* http://www.opensource.org/licenses/lgpl-2.1.php
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#ifndef __INCHICMP_H__
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#define __INCHICMP_H__
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typedef enum tagInchiCompareDiffBits {
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INCHIDIFF_ZERO = 0x00000000,
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INCHIDIFF_PROBLEM = 0x00000001, /* severe: at least one InChI does not exist */
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INCHIDIFF_NUM_AT = 0x00000001, /* severe: different number of atoms in the skeleton */
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INCHIDIFF_ATOMS = 0x00000001, /* severe: diiferent types of skeleton atoms */
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INCHIDIFF_NUM_EL = 0x00000001, /* severe: formulas differ in another element */
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INCHIDIFF_CON_LEN = 0x00000001, /* severe: different connection table lengths */
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INCHIDIFF_CON_TBL = 0x00000001, /* severe: different connection tables */
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INCHIDIFF_POSITION_H = 0x00000002, /* difference in non-taut (Mobile-H) or all H (Fixed-H) location/number */
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INCHIDIFF_MORE_FH = 0x00000004, /* extra fixed H */
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INCHIDIFF_LESS_FH = 0x00000004, /* missing fixed H */
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INCHIDIFF_MORE_H = 0x00000008, /* formulas differ in number of H */
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INCHIDIFF_LESS_H = 0x00000008, /* formulas differ in number of H */
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INCHIDIFF_NO_TAUT = 0x00000010, /* restored structure has no taut groups while the original InChI has some */
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INCHIDIFF_WRONG_TAUT = 0x00000020, /* restored has tautomerism while the original does not have it */
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INCHIDIFF_SINGLE_TG = 0x00000040, /* restored has 1 taut. group while the original InChI has multiple tg */
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INCHIDIFF_MULTIPLE_TG = 0x00000080, /* restored has multiple tg while the original InChI has only one tg */
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INCHIDIFF_EXTRA_TG_ENDP = 0x00000100, /* extra tautomeric endpoint(s) in restored structure */
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INCHIDIFF_MISS_TG_ENDP = 0x00000100, /* one or more tg endpoint is not in the restored structure */
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INCHIDIFF_DIFF_TG_ENDP = 0x00000100, /* lists of tg endpoints are different */
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INCHIDIFF_NUM_TG = 0x00000200, /* different number of tautomeric groups */
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INCHIDIFF_TG = 0x00000200, /* different tautomeric groups */
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INCHIDIFF_NUM_ISO_AT = 0x00000400, /* ?severe: restored struct. has different number of isotopic atoms */
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INCHIDIFF_ISO_AT = 0x00000400, /* ?severe: restored struct. has different locations/isotopes of isotopic atoms */
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INCHIDIFF_REM_ISO_H = 0x00000800, /* isotopic H removed */
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INCHIDIFF_MOB_ISO_H = 0x00001000, /* different number of mobile exchangeable isotopic H */
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INCHIDIFF_CHARGE = 0x00002000, /* restored structure has different charge */
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INCHIDIFF_REM_PROT = 0x00004000, /* proton(s) removed/added from the restored structure */
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INCHIDIFF_MOBH_PROTONS = 0x00008000, /* different proton balance */
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INCHIDIFF_SC_INV = 0x00010000, /* restores structure has different inversion stereocenter mark */
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INCHIDIFF_SC_PARITY = 0x00020000, /* restored structure has stereoatoms or allenes with different parity */
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INCHIDIFF_SC_EXTRA_UNDF = 0x00040000, /* restored structure has extra undefined stereocenter(s) */
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INCHIDIFF_SC_EXTRA = 0x00080000, /* restored structure has extra stereocenter(s) */
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INCHIDIFF_SC_MISS_UNDF = 0x00100000, /* restored structure has not some undefined stereocenter(s) */
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INCHIDIFF_SC_MISS = 0x00200000, /* restored structure has not some stereocenters that are not undefined */
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INCHIDIFF_SB_PARITY = 0x00400000, /* restored structure has stereobonds or cumulenes with different parity */
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INCHIDIFF_SB_EXTRA_UNDF = 0x00800000, /* restored structure has extra undefined stereobond(s) */
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INCHIDIFF_SB_EXTRA = 0x01000000, /* restored structure has extra stereobond(s) */
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INCHIDIFF_SB_MISS_UNDF = 0x02000000, /* restored structure has not some undefined stereocenters */
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INCHIDIFF_SB_MISS = 0x04000000, /* restored structure has not some stereobonds that are not undefined */
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INCHIDIFF_COMP_HLAYER = 0x08000000, /* Restored component has Mobile-H layer instead of both Mobile-H & Fixed-H or both instead of one */
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INCHIDIFF_COMP_NUMBER = 0x10000000, /* wrong number of components */
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INCHIDIFF_STR2INCHI_ERR = 0x20000000 /* Restored structure to InChI conversion error */
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typedef enum tagtagCompareInchiMsgGroupID {
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} CMP_INCHI_MSG_GROUP_ID;
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typedef struct tagCompareInchiMsg {
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CMP_INCHI_MSG_GROUP_ID nGroupID;
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typedef struct tagCompareInchiMsgGroup {
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CMP_INCHI_MSG_GROUP_ID nGroupID;
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const char *szGroupName;
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} CMP_INCHI_MSG_GROUP;
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#define INCHIDIFF_SB (INCHIDIFF_SB_PARITY | INCHIDIFF_SB_EXTRA_UNDF | INCHIDIFF_SB_EXTRA | INCHIDIFF_SB_MISS_UNDF | INCHIDIFF_SB_MISS)
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#define INCHIDIFF_SC (INCHIDIFF_SC_PARITY | INCHIDIFF_SC_EXTRA_UNDF | INCHIDIFF_SC_EXTRA | INCHIDIFF_SC_MISS_UNDF | INCHIDIFF_SC_MISS)
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#define INCHIDIFF_CONSTIT (INCHIDIFF_POSITION_H | INCHIDIFF_MORE_FH | INCHIDIFF_LESS_FH | INCHIDIFF_MORE_H | INCHIDIFF_LESS_H |\
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INCHIDIFF_NO_TAUT | INCHIDIFF_WRONG_TAUT | INCHIDIFF_SINGLE_TG | INCHIDIFF_MULTIPLE_TG | \
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INCHIDIFF_NUM_TG | INCHIDIFF_EXTRA_TG_ENDP | INCHIDIFF_MISS_TG_ENDP | INCHIDIFF_TG | \
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INCHIDIFF_NUM_ISO_AT | INCHIDIFF_ISO_AT | INCHIDIFF_CHARGE | INCHIDIFF_REM_PROT | INCHIDIFF_REM_ISO_H |\
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INCHIDIFF_DIFF_TG_ENDP)
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#define INCHIDIFF_STEREO (INCHIDIFF_SC_INV | INCHIDIFF_SC_PARITY | INCHIDIFF_SC_EXTRA_UNDF | INCHIDIFF_SC_EXTRA | \
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INCHIDIFF_SC_MISS_UNDF | INCHIDIFF_SC_MISS | INCHIDIFF_SB_PARITY | INCHIDIFF_SB_EXTRA_UNDF |\
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INCHIDIFF_SB_EXTRA | INCHIDIFF_SB_MISS_UNDF | INCHIDIFF_SB_MISS)
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#endif /* __INCHICMP_H__ */
added
removed
include/inchi103/inchicmp.h
