rino 0.1.0

data/ext/src/inchi_api.h

@@ -0,0 +1,670 @@
+/*
+ * International Union of Pure and Applied Chemistry (IUPAC)
+ * International Chemical Identifier (InChI)
+ * Version 1
+ * Software version 1.00
+ * April 13, 2005
+ * Developed at NIST
+ */
+
+#ifndef __INHCH_API_H__
+#define __INHCH_API_H__
+
+/* radical definitions */
+typedef enum tagINCHIRadical {
+   INCHI_RADICAL_NONE    = 0,
+   INCHI_RADICAL_SINGLET = 1,
+   INCHI_RADICAL_DOUBLET = 2,
+   INCHI_RADICAL_TRIPLET = 3
+} inchi_Radical;
+
+/* bond type definitions */
+typedef enum tagINCHIBondType {
+   INCHI_BOND_TYPE_NONE    =  0,
+   INCHI_BOND_TYPE_SINGLE  =  1,
+   INCHI_BOND_TYPE_DOUBLE  =  2,
+   INCHI_BOND_TYPE_TRIPLE  =  3,
+   INCHI_BOND_TYPE_ALTERN  =  4
+} inchi_BondType;
+/* 2D stereo definitions */
+typedef enum tagINCHIBondStereo2D {
+   /* stereocenter-related; positive: the sharp end points to this atom  */
+   INCHI_BOND_STEREO_NONE           =  0,
+   INCHI_BOND_STEREO_SINGLE_1UP     =  1,
+   INCHI_BOND_STEREO_SINGLE_1EITHER =  4,
+   INCHI_BOND_STEREO_SINGLE_1DOWN   =  6,
+   /* stereocenter-related; negative: the sharp end points to the opposite atom  */
+   INCHI_BOND_STEREO_SINGLE_2UP     = -1,
+   INCHI_BOND_STEREO_SINGLE_2EITHER = -4,
+   INCHI_BOND_STEREO_SINGLE_2DOWN   = -6,
+   /* stereobond-related */
+   INCHI_BOND_STEREO_DOUBLE_EITHER  =  3 /* unknown stereobond geometry */
+} inchi_BondStereo2D;
+
+/*************************************************************************
+ * Notes on using INCHI_BOND_STEREO_SINGLE_*  from inchi_BondStereo2D    *
+ *                                                                       *
+ * These stereo markings are used by InChI to characterize a stereogenic *
+ * atom if and only if all neighbors of this atom have same z-coordinate *
+ * as this atom (that is, in case of 2D fragment).                       *
+ * The only exception is INCHI_BOND_STEREO_SINGLE_?EITHER marking which  *
+ * always assigns to the atom an "unknown" parity (u).                   *
+ *                                                                       *
+ * Note that the -NEWPS InChI option changes 2D stereo interpretation:   *
+ * only bonds that have sharp end pointing to the stereogenic atom are   *
+ * considered as being out of plane and only sharp ends of               *
+ * INCHI_BOND_STEREO_SINGLE_?EITHER bonds are considered to determine    *
+ * whether the stereochemistry is unknown.                               *
+ *************************************************************************/
+
+/* sizes definitions */
+#define MAXVAL                   20 /* max number of bonds per atom                 */
+#define ATOM_EL_LEN               6 /* length of ASCIIZ element symbol field        */
+#define NUM_H_ISOTOPES            3 /* number of hydrogen isotopes: protium, D, T   */
+#define ISOTOPIC_SHIFT_FLAG   10000 /* add to isotopic mass if isotopic_mass =      */
+                                    /* (isotopic mass - average atomic mass)        */
+#define ISOTOPIC_SHIFT_MAX      100 /* max abs(isotopic mass - average atomic mass) */
+
+#ifndef INCHI_US_CHAR_DEF
+typedef signed char   S_CHAR;
+typedef unsigned char U_CHAR;
+#define INCHI_US_CHAR_DEF
+#endif
+
+#ifndef INCHI_US_SHORT_DEF
+typedef signed short   S_SHORT;
+typedef unsigned short U_SHORT;
+#define INCHI_US_SHORT_DEF
+#endif
+
+typedef  S_SHORT AT_NUM;          /* atom number; starts from 0 */
+
+/*************************************************
+ *
+ *
+ *  A T O M S   a n d   C O N N E C T I V I T Y
+ *
+ *
+ *************************************************/
+
+typedef struct tagInchiAtom {
+    /* atom coordinates */
+    double x;
+    double y;
+    double z;
+    /* connectivity */
+    AT_NUM  neighbor[MAXVAL];     /* adjacency list: ordering numbers of */
+                                  /*            the adjacent atoms, >= 0 */
+    S_CHAR  bond_type[MAXVAL];    /* inchi_BondType */
+    /* 2D stereo */
+    S_CHAR  bond_stereo[MAXVAL];  /* inchi_BondStereo2D; negative if the */
+                                  /* sharp end points to opposite atom */
+    /* other atom properties */
+    char    elname[ATOM_EL_LEN];  /* zero-terminated chemical element name:*/
+                                  /* "H", "Si", etc. */
+    AT_NUM  num_bonds;            /* number of neighbors, bond types and bond*/
+                                  /* stereo in the adjacency list */
+    S_CHAR  num_iso_H[NUM_H_ISOTOPES+1]; /* implicit hydrogen atoms */
+                                  /* [0]: number of implicit non-isotopic H
+                                       (exception: num_iso_H[0]=-1 means INCHI
+                                       adds implicit H automatically),
+                                     [1]: number of implicit isotopic 1H (protium),
+                                     [2]: number of implicit 2H (deuterium),
+                                     [3]: number of implicit 3H (tritium) */
+    AT_NUM  isotopic_mass;        /* 0 => non-isotopic; isotopic mass or  */
+                                  /* ISOTOPIC_SHIFT_FLAG + mass - (average atomic mass) */
+    S_CHAR  radical;              /* inchi_Radical */
+    S_CHAR  charge;               /* positive or negative; 0 => no charge */
+}inchi_Atom;
+
+/*******************************************************************
+ * Notes: 1. Atom ordering numbers (i, k, and atom[i].neighbor[j] below)
+ *           start from zero; max. ordering number is (num_atoms-1).
+ *        2. inchi_Atom atom[i] is connected to the atom[atom[i].neighbor[j]]
+ *           by a bond that has type atom[i].bond_type[j] and 2D stereo type
+ *           atom[i].bond_stereo[j] (in case of no stereo
+ *           atom[i].bond_stereo[j] = INCHI_BOND_STEREO_NONE)
+ *           Index j is in the range 0 <= j <= (atom[i].num_bonds-1)
+ *        3. Any connection (represented by atom[i].neighbor[j],
+ *           atom[i].bond_type[j], and atom[i].bond_stereo[j])
+ *           should be present in one or both adjacency list:
+ *             if k = atom[i].neighbor[j] then i may or may not be present in
+ *           atom[k].neighbor[] list. For example, the adjacency lists may be
+ *           populated with only such neighbors that atom[i].neighbor[j] < i
+ *           All elements of an adjacency list must be different, that is,
+ *           a bond must be specified in an adjacency list only once.
+ *        4. in Molfiles usually
+ *           (number of implicit H) = Valence - SUM(bond_type[])
+ *        5. Seemingly illogical order of the inchi_Atom members was
+ *           chosen in an attempt to avoid alignment problems when
+ *           accessing inchi_Atom from unrelated to C programming
+ *           languages such as Visual Basic.
+ *******************************************************************/
+
+/*******************************************************************
+    0D Stereo Parity and Type definitions
+ *******************************************************************
+            Note:
+            =====
+            o Below #A is the ordering number of atom A, starting from 0
+            o See parity values corresponding to 'o', 'e', and 'u' in
+              inchi_StereoParity0D definition below)
+
+           =============================================
+            stereogenic bond >A=B< or cumulene >A=C=C=B<
+           =============================================
+
+                                 neighbor[4]  : {#X,#A,#B,#Y} in this order
+     X                           central_atom : NO_ATOM
+      \            X      Y      type         : INCHI_StereoType_DoubleBond
+       A==B         \    /
+           \         A==B
+            Y
+
+    parity= 'e'    parity= 'o'   unknown parity = 'u'
+
+    Limitations:
+    ============
+    o Atoms A and B in cumulenes MUST be connected by a chain of double bonds;
+      atoms A and B in a stereogenic 'double bond' may be connected by a double,
+      single, or alternating bond.
+    o One atom may belong to up to 3 stereogenic bonds (i.g. in a fused
+      aromatic structure).
+    o Multiple stereogenic bonds incident to any given atom should
+      either all except possibly one have (possibly different) defined
+      parities ('o' or 'e') or should all have an unknown parity 'u'.
+
+      Note on parities of alternating stereobonds
+      ===========================================
+                                                     D--E
+      In large rings  (see Fig. 1, all              //   \\
+      atoms are C) all alternating bonds         B--C      F--G
+      are treated as stereogenic.              //              \\
+      To avoid "undefined" bond parities      A                  H
+      for bonds BC, DE, FG, HI, JK, LM, AN     \               /
+      it is recommended to mark them with       N==M       J==I
+      parities.                                     \     /
+                                                      L==K    Fig. 1
+      Such a marking will make
+      the stereochemical layer unambiguous
+      and it will be different from the          B--C      F--G
+      stereochemical layer of the second       //   \\   //    \\
+      structure (Fig. 2).                     A      D--E        H
+                                               \               /
+                                                N==M       J==I
+      By default, double and alternating            \     /
+      bonds in 8-member and greater rings             L==K    Fig. 2
+      are treated by InChI as stereogenic.
+
+
+           =============================================
+            tetrahedral atom
+           =============================================
+
+   4 neighbors
+
+            X                    neighbor[4] : {#W, #X, #Y, #Z}
+            |                    central_atom: #A
+         W--A--Y                 type        : INCHI_StereoType_Tetrahedral
+            |
+            Z
+   parity: if (X,Y,Z) are clockwize when seen from W then parity is 'e' otherwise 'o'
+   Example (see AXYZW above): if W is above the plane XYZ then parity = 'e'
+
+   3 neighbors
+
+              Y          Y       neighbor[4] : {#A, #X, #Y, #Z}
+             /          /        central_atom: #A
+         X--A  (e.g. O=S   )     type        : INCHI_StereoType_Tetrahedral
+             \          \
+              Z          Z
+
+   parity: if (X,Y,Z) are clockwize when seen from A then parity is 'e',
+                                                          otherwise 'o'
+   unknown parity = 'u'
+   Example (see AXYZ above): if A is above the plane XYZ then parity = 'e'
+   This approach may be used also in case of an implicit H attached to A.
+
+           =============================================
+            allene
+           =============================================
+
+       X       Y                 neighbor[4]  : {#X,#A,#B,#Y}
+        \     /                  central_atom : #C
+         A=C=B                   type         : INCHI_StereoType_Allene
+
+                                      Y      X
+                                      |      |
+     when seen from A along A=C=B:  X-A    Y-A
+
+                          parity:   'e'    'o'
+
+   parity: if A, B, Y are clockwise when seen from X then parity is 'e',
+                                                          otherwise 'o'
+   unknown parity = 'u'
+   Example (see XACBY above): if X on the diagram is above the plane ABY
+                                                      then parity is 'o'
+
+   Limitations
+   ===========
+   o Atoms A and B in allenes MUST be connected by a chain of double bonds;
+
+   ==============================================
+   Note. Correspondence to CML 0D stereo parities
+   ==============================================
+   a list of 4 atoms corresponds to CML atomRefs4
+
+   tetrahedral atom
+   ================
+       CML atomParity > 0 <=> INCHI_PARITY_EVEN
+       CML atomParity < 0 <=> INCHI_PARITY_ODD
+
+                                    | 1   1   1   1  |  where xW is x-coordinate of
+                                    | xW  xX  xY  xZ |  atom W, etc. (xyz is a
+       CML atomParity = determinant | yW  yX  yY  yZ |  'right-handed' Cartesian
+                                    | zW  zX  xY  zZ |  coordinate system)
+
+   allene (not yet defined in CML)
+   ===============================
+   the parity corresponds to the sign of the following determinant
+   in exactly same way as for tetrahedral atoms:
+
+       | 1   1   1   1  |  where bonds and neighbor[4] array are
+       | xX  xA  xB  xY |  same as defined above for allenes
+       | yX  yA  yB  yY |  Obviously, the parity is same for
+       | zX  zA  xB  zY |  {#X,#A,#B,#Y} and {#Y,#B,#A,#X}
+                           because of the even number of column permutations.
+
+   stereogenic double bond and (not yet defined in CML) cumulenes
+   ==============================================================
+       CML 'C' (cis)      <=> INCHI_PARITY_ODD
+       CML 'T' (trans)    <=> INCHI_PARITY_EVEN
+
+
+   How InChI uses 0D parities
+   ==========================
+
+   1. 0D parities are used if all atom coordinates are zeroes.
+
+   In addition to that:
+
+   2. 0D parities are used for Stereobonds, Allenes, or Cumulenes if:
+
+   2a. A bond to the end-atom is shorter than MIN_BOND_LEN=0.000001
+   2b. A ratio of two bond lengths to the end-atom is smaller than MIN_SINE=0.03
+   2c. In case of a linear fragment X-A=B end-atom A is treated as satisfying 2a-b
+
+       0D parities are used if 2a or 2b or 2c applies to one or both end-atoms.
+
+   3. 0D parities are used for Tetrahedral Atoms if at least one of 3a-c is true:
+
+   3a. One of bonds to the central atom is shorter than MIN_BOND_LEN=0.000001
+   3b. A ratio of two bond lengths to the central atom is smaller than MIN_SINE=0.03
+   3c. The four neighbors are almost in one plane or the central atom and
+       its only 3 explicit neighbors are almost in one plane
+
+   Notes on 0D parities and 'undefined' stereogenic elements
+   =========================================================
+
+   If 0D parity is to be used according to 1-3 but    CH3     CH3
+   has not been provided then the corresponding         \    /
+   stereogenic element is considered 'undefined'.        C=CH
+                                                        /
+   For example, if in the structure (Fig. 3)           H
+   the explicit H has been moved so that it                Fig. 3
+   has same coordinates as atom >C= (that is,
+   the length of the bond H-C became zero)
+   then the double bond is assigned 'undefined'       CH3      CH3
+   parity which by default is omitted from the          \     /
+   Identifier.                                           CH=CH
+
+   However, the structure on Fig. 4 will have double        Fig. 4
+   bond parity 'o' and its parity in the Identifier is (-).
+
+   Notes on 0D parities in structures containing metals
+   ====================================================
+   Since InChI disconnects bonds to metals the 0D parities upon the
+   disconnection may change in several different ways:
+
+   1) previously non-stereogenic bond may become stereogenic:
+
+         \     /                            \     /  
+          CH==CH          disconnection      CH==CH  
+           \ /               ======>                 
+            M                                  M     
+
+     before the disconnection:    after the disconnection:
+     atoms C have valence=5 and   the double bond may become
+     the double bond is not       stereogenic
+     recognized as stereogenic
+
+   2) previously stereogenic bond may become non-stereogenic:
+
+       M                           M(+)       
+        \    /                             / 
+         N==C      disconnection    (-)N==C  
+             \        ======>              \ 
+
+   3) Oddball structures, usually resulting from projecting 3D
+      structures on the plane, may contain fragment like that
+      depicted on Fig. 5:
+
+              M   A                      M   A   
+              |\ /   B                      /   B 
+              | X   /     disconnection    /   /  
+              |/ \ /         ======>      /   /   
+              C===C                      C===C    
+             Fig. 5
+     (X stands for bond intersection)
+    
+     A-C=C-B parity is              A-C=C-B parity is
+     trans (e)                      cis (o) or undefined
+     because the bond               because C valence = 3,
+     orientation is same            not 4.
+     as on Fig, 6 below:
+
+          A       M
+           \     /     Removal of M from the structure
+            C===C      on Fig. 5 changes the geometry from trans
+           /     \     to cis. 
+          M'      B    Removal of M and M' from the structure
+          Fig. 6       on Fig. 6 does not change the A-C=C-B
+                       geometry: it is trans.
+
+   To resolve the problem InChI API accepts the second parity
+   corresponding to the metal-disconnected structure.
+   To store both bond parities use left shift by 3 bits:
+
+   inchi_Stereo0D::parity = ParityOfConnected | (ParityOfDisconnected<<3)
+
+   In case when only disconnected structure parity exists set
+   ParityOfConnected = INCHI_PARITY_UNDEFINED.
+   This is the only case when INCHI_PARITY_UNDEFINED parity
+   may be fed to the InChI.
+
+   In cases when the bond parity in a disconnected structure exists and
+   differs from the parity in the connected structure the atoms A and B
+   should be non-metals.
+
+****************************************************************************/
+
+#define NO_ATOM          (-1) /* non-existent (central) atom */
+
+/* 0D parity types */
+typedef enum tagINCHIStereoType0D {
+   INCHI_StereoType_None        = 0,
+   INCHI_StereoType_DoubleBond  = 1,
+   INCHI_StereoType_Tetrahedral = 2,
+   INCHI_StereoType_Allene      = 3
+} inchi_StereoType0D;
+
+/* 0D parities */
+typedef enum tagINCHIStereoParity0D {
+   INCHI_PARITY_NONE      = 0,
+   INCHI_PARITY_ODD       = 1,  /* 'o' */
+   INCHI_PARITY_EVEN      = 2,  /* 'e' */
+   INCHI_PARITY_UNKNOWN   = 3,  /* 'u' */
+   INCHI_PARITY_UNDEFINED = 4   /* '?' -- should not be used; however, see Note above */
+} inchi_StereoParity0D;
+
+
+/*************************************************
+ *
+ *
+ *  0D - S T E R E O  (if no coordinates given)
+ *
+ *
+ *************************************************/
+
+
+typedef struct tagINCHIStereo0D {
+    AT_NUM  neighbor[4];    /* 4 atoms always */
+    AT_NUM  central_atom;   /* central tetrahedral atom or a central */
+                            /* atom of allene; otherwise NO_ATOM */
+    S_CHAR  type;           /* inchi_StereoType0D */
+    S_CHAR  parity;         /* inchi_StereoParity0D: may be a combination of two parities: */
+                            /* ParityOfConnected | (ParityOfDisconnected << 3), see Note above */
+}inchi_Stereo0D;
+
+/*************************************************
+ *
+ *
+ *  I N C h I    D L L     I n p u t
+ *
+ *
+ *************************************************/
+
+typedef struct tagINCHI_Input {
+    /* the caller is responsible for the data allocation and deallocation */
+    inchi_Atom     *atom;         /* array of num_atoms elements */
+    inchi_Stereo0D *stereo0D;     /* array of num_stereo0D 0D stereo elements or NULL */
+    char           *szOptions;    /* InChI options: space-delimited; each is preceded by */
+                                  /* '/' or '-' depending on OS and compiler */
+    AT_NUM          num_atoms;    /* number of atoms in the structure < 1024 */
+    AT_NUM          num_stereo0D; /* number of 0D stereo elements */
+}inchi_Input;
+
+/*************************************************
+ *
+ *
+ *  I N C h I     D L L     O u t p u t
+ *
+ *
+ *************************************************/
+
+typedef struct tagINCHI_Output {
+    /* zero-terminated C-strings allocated by GetINCHI() */
+    /* to deallocate all of them call FreeINCHI() (see below) */
+    char *szInChI;     /* InChI ASCIIZ string */
+    char *szAuxInfo;   /* Aux info ASCIIZ string */
+    char *szMessage;   /* Error/warning ASCIIZ message */
+    char *szLog;       /* log-file ASCIIZ string, contains a human-readable list */
+                       /* of recognized options and possibly an Error/warning message */
+} inchi_Output;
+
+/*************************************************
+ *
+ *
+ *  I N C h I      D L L     I n t e r f a c e
+ *
+ *
+ *************************************************/
+
+#if (defined( _WIN32 ) && defined( _MSC_VER ) && defined(INCHI_LINK_AS_DLL) )
+    /* Win32 & MS VC ++, compile and link as a DLL */
+    #ifdef _USRDLL
+        /* InChI library dll */
+        #define INCHI_API __declspec(dllexport)
+        #define EXPIMP_TEMPLATE
+        #define INCHI_DECL __stdcall
+     #else
+        /* calling the InChI dll program */
+        #define INCHI_API __declspec(dllimport)
+        #define EXPIMP_TEMPLATE extern
+        #define INCHI_DECL __stdcall
+     #endif
+#else
+    /* create a statically linked InChI library or link to an executable */
+    #define INCHI_API
+    #define EXPIMP_TEMPLATE
+    #define INCHI_DECL
+#endif
+
+/* GetINCHI(...) and Get_inchi_Input_FromAuxInfo(...) return values: */
+
+typedef enum tagRetValGetINCHI {
+ 
+    inchi_Ret_SKIP    = -2, /* not used in InChI library */
+    inchi_Ret_EOF     = -1, /* no structural data has been provided */
+    inchi_Ret_OKAY    =  0, /* Success; no errors or warnings */
+    inchi_Ret_WARNING =  1, /* Success; warning(s) issued */
+    inchi_Ret_ERROR   =  2, /* Error: no InChI has been created */
+    inchi_Ret_FATAL   =  3, /* Severe error: no InChI has been created (typically, memory allocation failure) */
+    inchi_Ret_UNKNOWN =  4, /* Unknown program error */
+    inchi_Ret_BUSY    =  5  /* Previuos call to InChI has not returned yet */
+
+} RetValGetINCHI;
+
+/* to compile all InChI code as a C++ code #define INCHI_ALL_CPP */
+#ifndef INCHI_ALL_CPP
+#ifdef __cplusplus
+extern "C" {
+#endif
+#endif
+
+/* inchi_Input is created by the user; strings in inchi_Output are allocated and deallocated by InChI */
+/* inchi_Output does not need to be initilized out to zeroes; see FreeINCHI on how to deallocate it   */
+EXPIMP_TEMPLATE INCHI_API int INCHI_DECL GetINCHI( inchi_Input *inp, inchi_Output *out );
+
+/* FreeINCHI() should be called to deallocate char* pointers obtained from each GetINCHI() call */
+EXPIMP_TEMPLATE INCHI_API void INCHI_DECL FreeINCHI ( inchi_Output *out );
+
+/* helper: get string length */
+EXPIMP_TEMPLATE INCHI_API int INCHI_DECL GetStringLength( char *p );
+
+
+
+#ifndef INCHI_ALL_CPP
+#ifdef __cplusplus
+}
+#endif
+#endif
+
+ /**********************************************************
+     Using inchi_Input::szOptions related to ChiralFlag
+  **********************************************************
+  Awailable options (use - instead of / for O.S. other than MS Windows):
+  
+      /SUCF            Use Chiral Flag
+      /ChiralFlagON    Set Chiral Flag
+      /ChiralFlagOFF   Set Not-Chiral Flag
+
+   The following table describes the effect of the options
+   ---------------------------------------------------------------
+   Options               Equivalent to    Chiral Flag Information
+                                          stored in AuxInfo
+   ---------------------------------------------------------------
+   /SUCF /ChiralFlagON    /SABS             Chiral Flag
+   /SUCF /ChiralFlagOFF   /SREL             Not-Chiral Flag 
+   /SUCF                  /SREL             none
+   /ChiralFlagON           none             Chiral Flag
+   /ChiralFlagOFF          none             Not-Chiral Flag
+
+  *************************************************************
+    Other options available in InChI Library (case insensitive)
+  *************************************************************
+    /SNon        Exclude stereo (Default: Include Absolute stereo)
+    /SRel        Relative stereo
+    /SRac        Racemic stereo
+
+    /SUU         Include omitted unknown/undefined stereo
+    /NEWPS       Narrow end of wedge points to stereocenter (default: both)
+    /RecMet      Include reconnected bond to metal results
+    /FixedH      Mobile H Perception Off (Default: On)
+    /AuxNone     Omit auxiliary information (default: Include)
+    /NoADP       Disable Aggressive Deprotonation (for testing only)
+    /Compress    Compressed output
+    /DoNotAddH   Overrides inchi_Atom::num_iso_H[0] == -1
+    /Wnumber     Set time-out per structure in seconds; W0 means unlimited
+                 In InChI library the default value is unlimited
+    /OutputSDF   Output SDfile instead of InChI
+    /WarnOnEmptyStructure Warn and produce empty InChI for empty structure
+
+    Empty InChI format:   InChI=1//
+                          AuxInfo=1//
+*/
+
+
+/*****************************************************************
+ *
+ *
+ *   C o n v e r s i o n:   InChI  AuxInfo string => inchi_Input
+ *
+ *
+ *****************************************************************/
+
+#ifndef STR_ERR_LEN
+#define STR_ERR_LEN     256
+#endif
+
+typedef struct tagInchiInpData {
+    inchi_Input *pInp;    /* a pointer to pInp that has all items 0 or NULL */
+    int          bChiral; /* 1 => the structure was marked as chiral, 2=> not chiral, 0=> not marked */
+    char         szErrMsg[STR_ERR_LEN];
+} InchiInpData;
+
+/* to compile all InChI code as a C++ code #define INCHI_ALL_CPP */
+#ifndef INCHI_ALL_CPP
+#ifdef __cplusplus
+extern "C" {
+#endif
+#endif
+
+/*  Input
+    -----
+    szInchiAuxInfo: contains ASCIIZ string of InChI output for a single
+                   structure or only the AuxInfo line
+    bDoNotAddH:    if 0 then InChI will be allowed to add implicit H
+    pInchiInp:     should have a valid pointer pInchiInp->pInp to an empty 
+                   (all members = 0) inchi_Input structure 
+
+    Output
+    ------
+    pInchiInp:     The following members of pInp may be filled during the call:
+                   atom, num_atoms, stereo0D, num_stereo0D
+    Return value:  see RetValGetINCHI
+*/
+EXPIMP_TEMPLATE INCHI_API int INCHI_DECL Get_inchi_Input_FromAuxInfo
+             ( char *szInchiAuxInfo, int bDoNotAddH, InchiInpData *pInchiInp );
+
+/*
+    To deallocate and write zeroes into the changed members of pInchiInp->pInp call
+    Free_inchi_Input( inchi_Input *pInp )
+*/
+EXPIMP_TEMPLATE INCHI_API void INCHI_DECL Free_inchi_Input( inchi_Input *pInp );
+
+#ifndef INCHI_ALL_CPP
+#ifdef __cplusplus
+}
+#endif
+#endif
+
+
+/* Annotated List of -Exports for libinchi.dll produced by dumpbin (Win32):
+
+ ordinal hint RVA      name
+--------------------------------- C calling conventions, compatible with gcc under Win32
+                                  (see inchi_dll.c and vc6_libinchi.def for details)
+       1    0 0004D800 FreeINCHI
+       2    1 0004D840 Free_inchi_Input
+       3    2 0004D7F0 GetINCHI
+       4    3 0004D810 GetStringLength
+       5    4 0004D820 Get_inchi_Input_FromAuxInfo
+--------------------------------- __stdcall calling conventions, compatible with MS VB 6
+                                  (as defined in this file and used in INCHI_MAIN.exe)
+       6    5 0004BD30 _FreeINCHI@4
+       7    6 0001D7C0 _Free_inchi_Input@4
+       8    7 0004BD80 _GetINCHI@8
+       9    8 0004D7D0 _GetStringLength@4
+      10    9 0001D620 _Get_inchi_Input_FromAuxInfo@12
+
+------------------- end of the Annotated list-----------------------
+
+=======================================================================
+============= prototypes for C calling conventions: ===================
+=======================================================================
+int  GetINCHI( inchi_Input *inp, inchi_Output *out );
+void FreeINCHI( inchi_Output *out );
+int  GetStringLength( char *p );
+int  Get_inchi_Input_FromAuxInfo
+     ( char *szInchiAuxInfo, int bDoNotAddH, InchiInpData *pInchiInp );
+void Free_inchi_Input( inchi_Input *pInp );
+=======================================================================
+
+
+
+*/
+
+/* Currently there is no callback function for aborting, progress, etc. */
+
+#endif /* __INHCH_API_H__ */