/* * International Union of Pure and Applied Chemistry (IUPAC) * International Chemical Identifier (InChI) * Version 1 * Software version 1.01 * July 21, 2006 * Developed at NIST */ #ifndef __INCHICMP_H__ #define __INCHICMP_H__ typedef enum tagInchiCompareDiffBits { INCHIDIFF_ZERO = 0x00000000, INCHIDIFF_PROBLEM = 0x00000001, /* severe: at least one InChI does not exist */ INCHIDIFF_NUM_AT = 0x00000001, /* severe: different number of atoms in the skeleton */ INCHIDIFF_ATOMS = 0x00000001, /* severe: diiferent types of skeleton atoms */ INCHIDIFF_NUM_EL = 0x00000001, /* severe: formulas differ in another element */ INCHIDIFF_CON_LEN = 0x00000001, /* severe: different connection table lengths */ INCHIDIFF_CON_TBL = 0x00000001, /* severe: different connection tables */ INCHIDIFF_POSITION_H = 0x00000002, /* difference in non-taut (Mobile-H) or all H (Fixed-H) location/number */ INCHIDIFF_MORE_FH = 0x00000004, /* extra fixed H */ INCHIDIFF_LESS_FH = 0x00000004, /* missing fixed H */ INCHIDIFF_MORE_H = 0x00000008, /* formulas differ in number of H */ INCHIDIFF_LESS_H = 0x00000008, /* formulas differ in number of H */ INCHIDIFF_NO_TAUT = 0x00000010, /* restored structure has no taut groups while the original InChI has some */ INCHIDIFF_WRONG_TAUT = 0x00000020, /* restored has tautomerism while the original does not have it */ INCHIDIFF_SINGLE_TG = 0x00000040, /* restored has 1 taut. group while the original InChI has multiple tg */ INCHIDIFF_MULTIPLE_TG = 0x00000080, /* restored has multiple tg while the original InChI has only one tg */ INCHIDIFF_EXTRA_TG_ENDP = 0x00000100, /* extra tautomeric endpoint(s) in restored structure */ INCHIDIFF_MISS_TG_ENDP = 0x00000100, /* one or more tg endpoint is not in the restored structure */ INCHIDIFF_DIFF_TG_ENDP = 0x00000100, /* lists of tg endpoints are different */ INCHIDIFF_NUM_TG = 0x00000200, /* different number of tautomeric groups */ INCHIDIFF_TG = 0x00000200, /* different tautomeric groups */ INCHIDIFF_NUM_ISO_AT = 0x00000400, /* ?severe: restored struct. has different number of isotopic atoms */ INCHIDIFF_ISO_AT = 0x00000400, /* ?severe: restored struct. has different locations/isotopes of isotopic atoms */ INCHIDIFF_REM_ISO_H = 0x00000800, /* isotopic H removed */ INCHIDIFF_MOB_ISO_H = 0x00001000, /* different number of mobile exchangeable isotopic H */ INCHIDIFF_CHARGE = 0x00002000, /* restored structure has different charge */ INCHIDIFF_REM_PROT = 0x00004000, /* proton(s) removed/added from the restored structure */ INCHIDIFF_MOBH_PROTONS = 0x00008000, /* different proton balance */ INCHIDIFF_SC_INV = 0x00010000, /* restores structure has different inversion stereocenter mark */ INCHIDIFF_SC_PARITY = 0x00020000, /* restored structure has stereoatoms or allenes with different parity */ INCHIDIFF_SC_EXTRA_UNDF = 0x00040000, /* restored structure has extra undefined stereocenter(s) */ INCHIDIFF_SC_EXTRA = 0x00080000, /* restored structure has extra stereocenter(s) */ INCHIDIFF_SC_MISS_UNDF = 0x00100000, /* restored structure has not some undefined stereocenter(s) */ INCHIDIFF_SC_MISS = 0x00200000, /* restored structure has not some stereocenters that are not undefined */ INCHIDIFF_SB_PARITY = 0x00400000, /* restored structure has stereobonds or cumulenes with different parity */ INCHIDIFF_SB_EXTRA_UNDF = 0x00800000, /* restored structure has extra undefined stereobond(s) */ INCHIDIFF_SB_EXTRA = 0x01000000, /* restored structure has extra stereobond(s) */ INCHIDIFF_SB_MISS_UNDF = 0x02000000, /* restored structure has not some undefined stereocenters */ INCHIDIFF_SB_MISS = 0x04000000, /* restored structure has not some stereobonds that are not undefined */ INCHIDIFF_COMP_HLAYER = 0x08000000, /* Restored component has Mobile-H layer instead of both Mobile-H & Fixed-H or both instead of one */ INCHIDIFF_COMP_NUMBER = 0x10000000, /* wrong number of components */ INCHIDIFF_STR2INCHI_ERR = 0x20000000 /* Restored structure to InChI conversion error */ /* reserved 0x40000000 0x80000000 */ } INCHIDIFF; typedef enum tagtagCompareInchiMsgGroupID { IDGRP_ZERO = 0, IDGRP_ERR = 1, IDGRP_H = 2, IDGRP_MOB_GRP = 3, IDGRP_ISO_AT = 4, IDGRP_CHARGE = 5, IDGRP_PROTONS = 6, IDGRP_ISO_H = 7, IDGRP_SC = 8, IDGRP_SB = 9, IDGRP_HLAYER =10, IDGRP_COMP =11, IDGRP_CONV_ERR =12 } CMP_INCHI_MSG_GROUP_ID; typedef struct tagCompareInchiMsg { INCHIDIFF nBit; CMP_INCHI_MSG_GROUP_ID nGroupID; const char *szMsg; } CMP_INCHI_MSG; typedef struct tagCompareInchiMsgGroup { CMP_INCHI_MSG_GROUP_ID nGroupID; const char *szGroupName; } CMP_INCHI_MSG_GROUP; #define INCHIDIFF_SB (INCHIDIFF_SB_PARITY | INCHIDIFF_SB_EXTRA_UNDF | INCHIDIFF_SB_EXTRA | INCHIDIFF_SB_MISS_UNDF | INCHIDIFF_SB_MISS) #define INCHIDIFF_SC (INCHIDIFF_SC_PARITY | INCHIDIFF_SC_EXTRA_UNDF | INCHIDIFF_SC_EXTRA | INCHIDIFF_SC_MISS_UNDF | INCHIDIFF_SC_MISS) #define INCHIDIFF_CONSTIT (INCHIDIFF_POSITION_H | INCHIDIFF_MORE_FH | INCHIDIFF_LESS_FH | INCHIDIFF_MORE_H | INCHIDIFF_LESS_H |\ INCHIDIFF_NO_TAUT | INCHIDIFF_WRONG_TAUT | INCHIDIFF_SINGLE_TG | INCHIDIFF_MULTIPLE_TG | \ INCHIDIFF_NUM_TG | INCHIDIFF_EXTRA_TG_ENDP | INCHIDIFF_MISS_TG_ENDP | INCHIDIFF_TG | \ INCHIDIFF_NUM_ISO_AT | INCHIDIFF_ISO_AT | INCHIDIFF_CHARGE | INCHIDIFF_REM_PROT | INCHIDIFF_REM_ISO_H |\ INCHIDIFF_DIFF_TG_ENDP) #define INCHIDIFF_STEREO (INCHIDIFF_SC_INV | INCHIDIFF_SC_PARITY | INCHIDIFF_SC_EXTRA_UNDF | INCHIDIFF_SC_EXTRA | \ INCHIDIFF_SC_MISS_UNDF | INCHIDIFF_SC_MISS | INCHIDIFF_SB_PARITY | INCHIDIFF_SB_EXTRA_UNDF |\ INCHIDIFF_SB_EXTRA | INCHIDIFF_SB_MISS_UNDF | INCHIDIFF_SB_MISS) #endif /* __INCHICMP_H__ */