rino 0.1.0 → 0.2.0

data/ext/src/ichister.h

@@ -2,8 +2,8 @@
  * International Union of Pure and Applied Chemistry (IUPAC)
  * International Chemical Identifier (InChI)
  * Version 1
- * Software version 1.00
- * April 13, 2005
+ * Software version 1.01
+ * July 21, 2006
  * Developed at NIST
  */
 
@@ -16,9 +16,10 @@ extern "C" {
 #endif
 #endif
 int bCanAtomBeAStereoCenter( char *elname, S_CHAR charge, S_CHAR radical );
-int bCanInpAtomBeAStereoCenter( inp_ATOM *at, int cur_at );
+int bCanInpAtomBeAStereoCenter( inp_ATOM *at, int cur_at, int bPointedEdgeStereo );
 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 );
 int set_stereo_parity( inp_ATOM* at, sp_ATOM* at_output, int num_at, int num_removed_H,
                        int *nMaxNumStereoAtoms, int *nMaxNumStereoBonds, INCHI_MODE nMode,
@@ -26,6 +27,11 @@ int set_stereo_parity( inp_ATOM* at, sp_ATOM* at_output, int num_at, int num_rem
 int get_opposite_sb_atom( inp_ATOM *at, int cur_atom, int icur2nxt,
                           int *pnxt_atom, int *pinxt2cur, int *pinxt_sb_parity_ord );
 
+#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
+
 #ifndef INCHI_ALL_CPP
 #ifdef __cplusplus
 }

data/ext/src/ichitaut.c

@@ -2,8 +2,8 @@
  * International Union of Pure and Applied Chemistry (IUPAC)
  * International Chemical Identifier (InChI)
  * Version 1
- * Software version 1.00
- * April 13, 2005
+ * Software version 1.01
+ * July 21, 2006
  * Developed at NIST
  */
 
@@ -724,6 +724,7 @@ int GetNeutralRepsIfNeeded( AT_NUMB *pri, AT_NUMB *prj, inp_ATOM *at, int num_at
     if ( (c_point = at[ri].c_point) && (c_point == at[rj].c_point) && 
          (at[ri].charge == 1 || at[rj].charge == 1) && cgi && cgi->num_c_groups > 0 ) {
         /* at[ri] and at[rj] belong to the same charge group, at least one is charged */
+        /* MS VC++ 2005 reports unreachable code here ??? */
         for ( k = 0; k < cgi->num_c_groups; k ++ ) {
             if ( cgi->c_group[k].nGroupNumber == c_point ) {
                 /* cgi->c_group[k] is found to be this charge group */
@@ -2291,6 +2292,7 @@ int MarkSaltChargeGroups ( inp_ATOM *at, int num_atoms, S_GROUP_INFO *s_group_in
         }
 #endif
         nNumCandidates = 0; /* always recalculate 2004-03-22 */
+        num_tested = 0;
 
         if ( nNumCandidates == 0 ) {
             for ( i = 0, nNumCandidates = nNumOtherCandidates = nNumPOnlyCandidates = 0; i < num_atoms; i ++ ) {
@@ -2353,7 +2355,6 @@ int MarkSaltChargeGroups ( inp_ATOM *at, int num_atoms, S_GROUP_INFO *s_group_in
            SALT_DONOR_Neg to SALT_ACCEPTOR  : long distance migration of negative charges
            SALT_DONOR_H   to SALT_ACCEPTOR  : long distance migration of H-atoms
         */
-        num_tested = 0;
         do {
             nNumChanges = 0;
             for ( i1 = 0; i1 < nNumCandidates; i1 ++ ) {
@@ -2944,7 +2945,10 @@ int MarkTautomerGroups( inp_ATOM *at, int num_atoms, T_GROUP_INFO *t_group_info,
     int *pnum_t, max_num_t, bIgnoreIsotopic;
     ENDPOINT_INFO eif1, eif2;
     int nErr = 0;
-#define ALLOWED_EDGE(PBNS, IAT,IBOND)  ( !PBNS || !PBNS->edge || !PBNS->vert || !PBNS->edge[PBNS->vert[IAT].iedge[IBOND]].forbidden)
+#define ALLOWED_EDGE(PBNS, IAT,IBOND)  ( !(PBNS) || !(PBNS)->edge || !(PBNS)->vert || !(PBNS)->edge[(PBNS)->vert[IAT].iedge[IBOND]].forbidden)
+#define ACTUAL_ORDER(PBNS, IAT,IBOND, BTYPE)  ( ((PBNS) && (PBNS)->edge && (PBNS)->vert &&\
+    ((BTYPE)==BOND_ALT_123 || (BTYPE)==BOND_ALT_13 || (BTYPE)==BOND_ALT_23))? (PBNS)->edge[(PBNS)->vert[IAT].iedge[IBOND]].flow+BOND_TYPE_SINGLE:(BTYPE))
+
 
     if ( !t_group_info || !(t_group_info->bTautFlags & TG_FLAG_TEST_TAUT__ATOMS) )
         return 0;
@@ -2984,6 +2988,9 @@ int MarkTautomerGroups( inp_ATOM *at, int num_atoms, T_GROUP_INFO *t_group_info,
             /*  1st endpoint candidate found. Find centerpoint candidate */
             for ( j = 0; j < at[i].valence; j ++ ) {
                 bond_type   = (int)at[i].bond_type[j] & ~BOND_MARK_ALL;
+#if( FIX_BOND23_IN_TAUT == 1 )
+                bond_type = ACTUAL_ORDER(pBNS,i,j,bond_type);
+#endif
                 centerpoint = (int)at[i].neighbor[j];  /*  a centerpoint candidate */
                 if ( (bond_type == BOND_DOUBLE ||
                       bond_type == BOND_ALTERN ||
@@ -3000,13 +3007,13 @@ int MarkTautomerGroups( inp_ATOM *at, int num_atoms, T_GROUP_INFO *t_group_info,
                     for ( k = 0, nNumEndPoints = 0, nNumBondPos = 0; k < at[centerpoint].valence; k ++ ) {
                         endpoint = at[centerpoint].neighbor[k]; /*  endpoint candidate */
                         bond_type    = (int)at[centerpoint].bond_type[k] & ~BOND_MARK_ALL;
+#if( FIX_BOND23_IN_TAUT == 1 )
+                        bond_type = ACTUAL_ORDER(pBNS,centerpoint,k,bond_type);
+#endif
                         bTautBond    =
                         bNonTautBond =
                         bAltBond     =
                         bPossiblyEndpoint = 0;
-                        if ( !( !pBNS || !pBNS->edge || !pBNS->vert || !pBNS->edge[pBNS->vert[centerpoint].iedge[k]].forbidden) ) {
-                            continue;
-                        }
                         if ( !ALLOWED_EDGE(pBNS, centerpoint, k) ) {
                             continue;
                         } else
@@ -3597,9 +3604,9 @@ int set_tautomer_iso_sort_keys( T_GROUP_INFO *t_group_info )
  *        No previous t_group_info adjustment due to throwing out disconnected parts of
  *        the chemical structure is needed.
  *
- *  Note2: throw out t_groups containing negative charges only (IGNORE_TGROUP_WITHOUT_H==1)
+ *  Note2: throws out t_groups containing negative charges only (IGNORE_TGROUP_WITHOUT_H==1)
  *         (leave their tautomeric bonds unchanged)
- *  Note3: remove negative charges from other tautomeric groups
+ *  Note3: removes negative charges from other tautomeric groups
  *         and adjust counts of mobile atoms if permitted         (REMOVE_TGROUP_CHARGE==1)
  */
 int CountTautomerGroups( sp_ATOM *at, int num_atoms, T_GROUP_INFO *t_group_info )
@@ -3789,6 +3796,198 @@ exit_function:
     }
     return ret;
 }
+#if( READ_INCHI_STRING == 1 )
+#if( INCLUDE_NORMALIZATION_ENTRY_POINT == 1 )
+/********************************************************************************/
+int CountTautomerGroupsInpAt( inp_ATOM *at, int num_atoms, T_GROUP_INFO *t_group_info )
+{
+    int i, j, ret = 0, nNumEndpoints, max_t_group, num_groups_noH;
+
+    AT_NUMB    nGroupNumber, nNewGroupNumber, *nCurrEndpointAtNoPos = NULL;
+    
+    T_GROUP   *t_group;
+    int        num_t;
+    /* int bIgnoreIsotopic, max_num_t; */
+    AT_NUMB   *nTautomerGroupNumber        = NULL;
+    AT_NUMB   *nEndpointAtomNumber         = NULL;
+    AT_NUMB   *tGroupNumber  = NULL;
+    
+    if ( !t_group_info || !t_group_info->t_group || 0 >= t_group_info->max_num_t_groups ) {
+        return 0; /* empty t-groups */
+    }
+    num_t           =  t_group_info->num_t_groups;
+    t_group         =  t_group_info->t_group;
+    /*
+      max_num_t       =  t_group_info->max_num_t_groups;
+      bIgnoreIsotopic =  t_group_info->bIgnoreIsotopic;
+     */
+    num_groups_noH  = 0;
+
+    /* the following 2 arrays are to be rebuilt here */
+    if ( t_group_info->nEndpointAtomNumber ) {
+        inchi_free ( t_group_info->nEndpointAtomNumber );
+        t_group_info->nEndpointAtomNumber = NULL;
+    }
+    if ( t_group_info->tGroupNumber ) {
+        inchi_free ( t_group_info->tGroupNumber );
+        t_group_info->tGroupNumber = NULL;
+    }
+    /*  find max_t_group */
+    for ( i = 0, max_t_group = 0; i < t_group_info->num_t_groups; i ++ ) {
+        if ( max_t_group < t_group[i].nGroupNumber )
+            max_t_group = t_group[i].nGroupNumber;
+    }
+    /*  allocate memory for temp storage of numbers of endpoints  */
+    if ( max_t_group &&
+         !(nTautomerGroupNumber = (AT_NUMB*) inchi_calloc( max_t_group+1, sizeof(nTautomerGroupNumber[0]) ) /*temp*/ ) ) {
+        goto err_exit_function; /*  program error: out of RAM */ /*   <BRKPT> */
+    }
+    
+    /*  count endpoints for each tautomer group */
+    for ( i = 0, nNumEndpoints = 0; i < num_atoms; i ++ ) {
+        if ( (j = at[i].endpoint) == 0 )
+            continue;
+        if ( j > max_t_group ) /*  debug only */
+            goto err_exit_function; /*  program error */ /*   <BRKPT> */
+        nTautomerGroupNumber[j] ++;
+        nNumEndpoints ++;
+    }
+    
+    if ( !nNumEndpoints ) {
+        goto exit_function; /*  not a tautomer */
+    }
+
+    /*  allocate temporary array */
+    if ( !(nEndpointAtomNumber  = (AT_NUMB*) inchi_calloc( nNumEndpoints, sizeof(nEndpointAtomNumber[0]) ) ) ||
+         !(nCurrEndpointAtNoPos = (AT_NUMB*) inchi_calloc( num_t, sizeof(nCurrEndpointAtNoPos[0]) ) /*temp*/ ) ) {
+        goto err_exit_function; /*   program error: out of RAM */ /*   <BRKPT> */
+    }
+    /*
+     * Remove missing endpoints from t_group. Since only one
+     * disconnected part is processed, some endpoints groups may have disappeared.
+     * Mark t_groups containing charges only for subsequent removal
+     */
+    for ( i = 0, nNewGroupNumber = 0; i < num_t; /*i ++*/ ) {
+        int bNoH = 0, nNumH;
+        nGroupNumber  = t_group[i].nGroupNumber;
+        for ( j = 1, nNumH = t_group[i].num[0]; j < T_NUM_NO_ISOTOPIC; j ++ ) {
+            nNumH -= (int)t_group[i].num[j];
+        }
+        if ( t_group[i].nNumEndpoints != nTautomerGroupNumber[(int)nGroupNumber]
+#if( IGNORE_TGROUP_WITHOUT_H == 1 )
+             || (bNoH = (t_group[i].num[0]==t_group[i].num[1]))  /* only for (H,-) t-groups; (+) t-groups are not removed */
+#endif
+           ) {
+            if ( !nTautomerGroupNumber[(int)nGroupNumber] || bNoH ) {
+                /*  the group belongs to another disconnected part of the structure or has only charges */
+                /*  Remove the group */
+                num_t --;
+                if ( i < num_t )
+                    memmove( t_group+i, t_group+i+1, (num_t-i)*sizeof(t_group[0]) );
+                if ( bNoH ) {
+                    /*  group contains no mobile hydrogen atoms, only charges. Prepare to remove it. */
+                    nTautomerGroupNumber[(int)nGroupNumber] = 0;
+                    num_groups_noH ++;
+                }
+                /*i --;*/
+            } else {
+                /*  different number of endpoints */
+                goto err_exit_function; /*  program error */ /*   <BRKPT> */
+            }
+        } else {
+            /*  renumber t_group and prepare to renumber at[i].endpoint */
+            nTautomerGroupNumber[(int)nGroupNumber] =
+            t_group[i].nGroupNumber                 = ++nNewGroupNumber; /*  = i+1 */
+            /*  get first group atom orig. number position in the nEndpointAtomNumber[] */
+            /*  and in the tautomer endpoint canon numbers part of the connection table */
+            t_group[i].nFirstEndpointAtNoPos = nCurrEndpointAtNoPos[i]  =
+                i? (t_group[i-1].nFirstEndpointAtNoPos+t_group[i-1].nNumEndpoints) : 0;
+            t_group[i].num[0] = nNumH;
+#if( REMOVE_TGROUP_CHARGE == 1 )
+            t_group[i].num[1]  = 0;  /* remove only (-) charges */
+#endif
+            /* -- wrong condition. Disabled.
+            if ( t_group[i].nGroupNumber != i + 1 ) { // for debug only
+                goto err_exit_function; // program error
+            }
+            */
+            i ++;
+        }
+    }
+    if ( num_t != nNewGroupNumber ) { /*  for debug only */
+        goto err_exit_function; /*  program error */ /*   <BRKPT> */
+    }
+    
+    /*  check if any tautomer group was left */
+    if ( !nNewGroupNumber ) {
+        if ( !num_groups_noH )
+            goto err_exit_function; /*  program error: not a tautomer */ /*   <BRKPT> */
+        else
+            goto exit_function;
+    }
+    /*
+     * an array for tautomer group sorting later, at the time of storing Connection Table
+     * Later the sorting consists out of 2 steps:
+     * 1) Sort t_group[i].nNumEndpoints endpoint atom ranks within each endpoint group
+     *    starting from t_group[i].nFirstEndpointAtNoPos; i = 0..t_group_info->num_t_groups-1
+     * 2) Sort the groups indexes t_group_info->tGroupNumber[]
+     */
+    if ( !(tGroupNumber=
+           (AT_NUMB*)inchi_calloc(nNewGroupNumber*TGSO_TOTAL_LEN, sizeof(tGroupNumber[0])))) {
+        goto err_exit_function; /*  out of RAM */
+    }
+    for ( i = 0; i < nNewGroupNumber; i ++ ) {
+        tGroupNumber[i] = (AT_NUMB)i; /*  initialization: original t_group number = (at[i]->endpoint-1) */
+    }
+    /*
+     * renumber endpoint atoms and save their orig. atom 
+     * numbers for filling out the tautomer part of the LinearCT.
+     * nCurrEndpointAtNoPos[j] is an index of the atom number in the nEndpointAtomNumber[]
+     */
+    for ( i = 0; i < num_atoms; i ++ ) {
+        if ( j = (int)at[i].endpoint ) {
+            j = (int)(at[i].endpoint = nTautomerGroupNumber[j])-1; /*  new t_group number */
+            if ( j >= 0 ) { /*  j=-1 in case of no mobile hydrogen atoms (charges only), group being removed */
+                if ( nCurrEndpointAtNoPos[j] >=   /*  debug only */
+                     t_group[j].nFirstEndpointAtNoPos+t_group[j].nNumEndpoints ) {
+                    goto err_exit_function; /*  program error */ /*   <BRKPT> */
+                }
+                nEndpointAtomNumber[(int)nCurrEndpointAtNoPos[j] ++] = (AT_NUMB)i;
+            } else {
+                nNumEndpoints --; /*  endpoint has been removed */
+            }
+        }
+    }
+    t_group_info->num_t_groups               = nNewGroupNumber;
+    t_group_info->nNumEndpoints              = nNumEndpoints;
+    t_group_info->nEndpointAtomNumber        = nEndpointAtomNumber;
+    t_group_info->tGroupNumber               = tGroupNumber; /* only the 1st segment filled */
+    inchi_free ( nTautomerGroupNumber );
+    inchi_free ( nCurrEndpointAtNoPos );
+    return nNumEndpoints + T_GROUP_HDR_LEN * nNewGroupNumber + 1; /*  nLenLinearCTTautomer */
+
+err_exit_function:
+    ret = CT_TAUCOUNT_ERR;
+exit_function:
+    /*  release allocated memory; set "no tautomeric group" */
+    if ( nEndpointAtomNumber )
+        inchi_free ( nEndpointAtomNumber );
+    if ( nTautomerGroupNumber )
+        inchi_free ( nTautomerGroupNumber );
+    if ( tGroupNumber )
+        inchi_free ( tGroupNumber );
+    if ( nCurrEndpointAtNoPos )
+        inchi_free ( nCurrEndpointAtNoPos );
+    t_group_info->nNumEndpoints = 0;
+    t_group_info->num_t_groups  = 0;
+    if ( !ret && ((t_group_info->tni.bNormalizationFlags & FLAG_NORM_CONSIDER_TAUT) ||
+                   t_group_info->nNumIsotopicEndpoints>1 && (t_group_info->bTautFlagsDone & (TG_FLAG_FOUND_ISOTOPIC_H_DONE | TG_FLAG_FOUND_ISOTOPIC_ATOM_DONE))) ) {
+        ret = 1; /* only protons have been (re)moved or neitralization happened */
+    }
+    return ret;
+}
+#endif
+#endif
 /**************************************************************
  * tautomers: Compare for sorting
  ******************************************************************/

data/ext/src/ichitaut.h

@@ -2,8 +2,8 @@
  * International Union of Pure and Applied Chemistry (IUPAC)
  * International Chemical Identifier (InChI)
  * Version 1
- * Software version 1.00
- * April 13, 2005
+ * Software version 1.01
+ * July 21, 2006
  * Developed at NIST
  */
 
@@ -137,15 +137,10 @@ typedef struct tagTautomerGroup {
 
 /* offsets/num_t_groups within T_GROUP_INFO::tGroupNumber  */
 #define TGSO_CURR_ORDER  0  /* tGroupNumber:     current sorting order */
-#define TGSO_PREV_ORDER  1  /* tPrevGroupNumber: previous sorting order; symmetry rank sorting order */
-/* #define TGSO_CURR_IORDER 1 */ /* tiGroupNumber:  isotopic sort order */
-#define TGSO_SYMM_RANK   2  /* tSymmRank:     symmetry ranks (no isotopes) = min. ordering number > 0. */
-#define TGSO_SORT_RANK   3  /* tSortRank:     current rank (positive ordering number) */
-#define TGSO_SYMM_IORDER 4  /* tiGroupNumber: isotopic symmetry rank sorting order */
-#define TGSO_SYMM_IRANK  5  /* tiSymmRank:    isotopic symmetry ranks */
-#define TGSO_SORT_IRANK  6  /* tiSortRank:    current isotopic rank (positive ordering number) */
-#define TGSO_MARK_IRANK  7  /* tiMarkGroup:   the min. canonical number has been mapped on the endpoint */
-#define TGSO_TOTAL_LEN   8
+#define TGSO_SYMM_RANK   1  /* tSymmRank:     symmetry ranks (no isotopes) = min. ordering number > 0. */
+#define TGSO_SYMM_IORDER 2  /* tiGroupNumber: isotopic symmetry rank sorting order */
+#define TGSO_SYMM_IRANK  3  /* tiSymmRank:    isotopic symmetry ranks */
+#define TGSO_TOTAL_LEN   4
 
 /***************************************************/
 /* flags for t_group_info->tni.bNormalizationFlags */
@@ -169,10 +164,17 @@ typedef struct tagTautomerGroup {
                                        FLAG_PROTON_SINGLE_REMOVED     | \
                                        FLAG_PROTON_CHARGE_CANCEL    )
 
+#if( FIX_N_MINUS_NORN_BUG == 1 )
+#define FLAG_FORCE_SALT_TAUT         ( FLAG_PROTON_NP_HARD_REMOVED  | \
+                                       FLAG_PROTON_AC_HARD_REMOVED  | \
+                                       FLAG_PROTON_AC_HARD_ADDED    | \
+                                       FLAG_PROTON_CHARGE_CANCEL    )
+#else
 /* force salt tautomerism exploration */
 #define FLAG_FORCE_SALT_TAUT         ( FLAG_PROTON_NP_HARD_REMOVED  | \
                                        FLAG_PROTON_AC_HARD_REMOVED  | \
                                        FLAG_PROTON_AC_HARD_ADDED    )
+#endif
 
 typedef struct tagTautomerNormInfo {
     NUM_H       nNumRemovedExplicitH; /* keeps track of explicit H */

data/ext/src/ichitime.h

@@ -2,8 +2,8 @@
  * International Union of Pure and Applied Chemistry (IUPAC)
  * International Chemical Identifier (InChI)
  * Version 1
- * Software version 1.00
- * April 13, 2005
+ * Software version 1.01
+ * July 21, 2006
  * Developed at NIST
  */
 
@@ -64,11 +64,25 @@ typedef struct tagInchiTime {
 
 #endif
 
+#ifndef INCHI_ALL_CPP
+#ifdef __cplusplus
+extern "C" {
+#endif
+#endif
+
+
 void InchiTimeGet( inchiTime *TickEnd );
 long InchiTimeMsecDiff( inchiTime *TickEnd, inchiTime *TickStart );
 void InchiTimeAddMsec( inchiTime *TickEnd, unsigned long nNumMsec );
 int  bInchiTimeIsOver( inchiTime *TickEnd );
 long InchiTimeElapsed( inchiTime *TickStart );
 
+#ifndef INCHI_ALL_CPP
+#ifdef __cplusplus
+}
+#endif
+#endif
+
+
 #endif /* __ICHITIME_H__ */
 

data/ext/src/inchicmp.h

@@ -0,0 +1,107 @@
+/*
+ * 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__ */