rino 0.1.0

data/ext/src/e_0dstereo.h

@@ -0,0 +1,31 @@
+/*
+ * 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 __0DSTEREO_H__
+#define __0DSTEREO_H__
+
+
+#ifndef INCHI_ALL_CPP
+#ifdef __cplusplus
+extern "C" {
+#endif
+#endif
+
+
+int Clear3D2Dstereo(inchi_Input *pInp);
+int set_0D_stereo_parities( inchi_Input *pInp, int bPointedEdgeStereo );
+
+#ifndef INCHI_ALL_CPP
+#ifdef __cplusplus
+}
+#endif
+#endif
+
+
+#endif /* __0DSTEREO_H__ */

data/ext/src/e_comdef.h

@@ -0,0 +1,57 @@
+/*
+ * International Union of Pure and Applied Chemistry (IUPAC)
+ * International Chemical Identifier (InChI)
+ * Version 1
+ * Software version 1.00
+ * April 13, 2005
+ * Developed at NIST
+ */
+
+/* common definitions -- do not change */
+#ifndef __COMDEF_H__
+#define __COMDEF_H__
+
+/* input bond type definition */
+#define MIN_INPUT_BOND_TYPE INCHI_BOND_TYPE_SINGLE
+#define MAX_INPUT_BOND_TYPE INCHI_BOND_TYPE_ALTERN
+
+/* MOlfile */
+#define INPUT_STEREO_SNGL_UP       1
+#define INPUT_STEREO_SNGL_EITHER   4
+#define INPUT_STEREO_SNGL_DOWN     6
+#define INPUT_STEREO_DBLE_EITHER   3
+
+/* radical definitions */
+#define RADICAL_SINGLET 1
+#define RADICAL_DOUBLET 2
+#define RADICAL_TRIPLET 3
+
+
+/* BILLY 8/6/04 */
+#ifndef INCHI_ALL_CPP
+#ifdef __cplusplus
+extern "C" {
+#endif
+#endif
+
+
+
+int e_AddMOLfileError( char *pStrErr, const char *szMsg );
+
+#define MOLFILE_ERR_FIN(err, new_err, err_fin, msg) \
+        if ( !(err) && (new_err) ) { (err) = (new_err);} e_AddMOLfileError(pStrErr, (msg)); goto err_fin
+#define MOLFILE_ERR_SET(err, new_err, msg) \
+        if ( !(err) && (new_err) ) { (err) = (new_err);} e_AddMOLfileError(pStrErr, (msg))
+
+
+
+
+/* BILLY 8/6/04 */
+#ifndef INCHI_ALL_CPP
+#ifdef __cplusplus
+}
+#endif
+#endif
+
+#endif  /* __COMDEF_H__ */
+

data/ext/src/e_ctl_data.h

@@ -0,0 +1,147 @@
+/*
+ * 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 __CTL_DATA_H__
+#define __CTL_DATA_H__
+#include "e_ichisize.h"
+/***********************************************/
+#define STR_ERR_LEN 256
+
+typedef struct tagStructData {
+    unsigned long ulStructTime;
+    int           nErrorCode;
+    int           nErrorType;
+    int           nStructReadError;
+    int           bChiralFlag;
+    char          pStrErrStruct[STR_ERR_LEN];
+    long          fPtrStart;
+    long          fPtrEnd;
+    /* debugging info */
+#if( bRELEASE_VERSION == 0 )
+    int           bExtract;
+#endif
+
+} STRUCT_DATA;
+/***********************************************/
+
+#if( ACD_LABS_VERSION == 1 )
+#define MAX_NUM_PATHS 5
+#else
+#define MAX_NUM_PATHS 4
+#endif
+
+/* SDF treatment */
+#define MAX_SDF_VALUE        255 /* max lenght of the SDFile data value */
+#define MAX_SDF_HEADER        64 /* max length of the SDFile data header */
+
+/***********************************************/
+
+typedef struct tagInputParms {
+    char            szSdfDataHeader[MAX_SDF_HEADER+1];
+    char           *pSdfLabel;
+    char           *pSdfValue;
+    long            lSdfId;
+    long            lMolfileNumber;
+/*#ifndef INCHI_ANSI_ONLY
+    DRAW_PARMS      dp;
+    PER_DRAW_PARMS  pdp;
+    TBL_DRAW_PARMS  tdp;
+#endif*/
+/*
+  -- Files --
+  ip->path[0] => Input
+  ip->path[1] => Output (INChI)
+  ip->path[2] => Log
+  ip->path[3] => Problem structures
+  ip->path[4] => Errors file (ACD(
+
+*/
+    const char     *path[MAX_NUM_PATHS];
+    int             num_paths;
+    int             first_struct_number;
+    int             last_struct_number;
+    INPUT_TYPE      nInputType;
+    INCHI_MODE       nMode;
+    int             bAbcNumbers;
+    /*int             bXml;*/
+    int             bINChIOutputOptions; /* !(ip->bINChIOutputOptions & INCHI_OUT_PLAIN_TEXT) */
+    int             bCtPredecessors;
+    int             bXmlStarted;
+    int             bDisplayEachComponentINChI;
+
+    long            msec_MaxTime;   /* was ulMaxTime; max time to run ProsessOneStructure */
+    long            msec_LeftTime;
+
+    unsigned long   ulDisplTime;
+    int             bDisplay;
+    int             bMergeAllInputStructures;
+    int             bSaveWarningStructsAsProblem;
+    int             bSaveAllGoodStructsAsProblem;
+    int             bGetSdfileId;
+    int             bGetMolfileNumber;  /* read molfile number from the name line like "Structure #22" */
+    int             bCompareComponents; /* see flags CMP_COMPONENTS, etc. */
+    int             bDisplayCompositeResults;
+    int             bDoNotAddH;
+    int             bNoStructLabels;
+    int             bChiralFlag;
+    int             bAllowEmptyStructure;
+    INCHI_MODE       bTautFlags;
+    INCHI_MODE       bTautFlagsDone;
+} INPUT_PARMS;
+
+/*************************** INChI mode *******************************/
+/* ip->nMode */
+#define REQ_MODE_BASIC              0x000001    /* B    */
+#define REQ_MODE_TAUT               0x000002    /* T    */
+#define REQ_MODE_ISO                0x000004    /* I    */
+#define REQ_MODE_NON_ISO            0x000008    /* NI   */
+#define REQ_MODE_STEREO             0x000010    /* S    */
+#define REQ_MODE_ISO_STEREO         0x000020    /* IS   */
+#define REQ_MODE_NOEQ_STEREO        0x000040    /* SS   */
+#define REQ_MODE_REDNDNT_STEREO     0x000080    /* RS   */
+#define REQ_MODE_NO_ALT_SBONDS      0x000100    /* NASB */
+/* new 10-10-2003 */
+#define REQ_MODE_RELATIVE_STEREO    0x000200    /* REL All Relative Stereo */
+#define REQ_MODE_RACEMIC_STEREO     0x000400    /* RAC All Racemic Stereo */
+#define REQ_MODE_SC_IGN_ALL_UU      0x000800    /* IAUSC Ignore stereocenters if All Undef/Unknown */
+#define REQ_MODE_SB_IGN_ALL_UU      0x001000    /* IAUSC Ignore stereobonds if All Undef/Unknown */
+#define REQ_MODE_CHIR_FLG_STEREO    0x002000    /* SUCF  If Chiral flag then Abs otherwise Rel stereo */
+/* end of 10-10-2003 */
+#define REQ_MODE_MIN_SB_RING_MASK   0x0F0000    /* RSB  */
+#define REQ_MODE_MIN_SB_RING_SHFT      16
+
+#define REQ_MODE_DEFAULT  (REQ_MODE_BASIC | REQ_MODE_TAUT | REQ_MODE_ISO | REQ_MODE_NON_ISO | REQ_MODE_STEREO)
+
+/*********** compare components flags **********************************/
+/* ip->bCompareComponents */
+#define CMP_COMPONENTS              0x0001     /* perform compare components */
+#define CMP_COMPONENTS_NONISO       0x0002     /* ignore isotopic */
+#define CMP_COMPONENTS_NONTAUT      0x0004     /* compare non-tautomeric */
+
+/****************** chemical identifier member definitions *************/
+/* ip->bINChIOutputOptions */
+#define INCHI_OUT_NO_AUX_INFO           0x0001   /* do not output Aux Info */
+#define INCHI_OUT_SHORT_AUX_INFO        0x0002   /* output short version of Aux Info */
+#define INCHI_OUT_ONLY_AUX_INFO         0x0004   /* output only Aux Info */
+#define INCHI_OUT_EMBED_REC             0x0008   /* embed reconnected INChI into disconnected INChI */
+#define INCHI_OUT_SDFILE_ONLY           0x0010   /* save input data in a Molfile instead of creating INChI */
+#define INCHI_OUT_XML                   0x0020   /* output xml INChI */
+#define INCHI_OUT_PLAIN_TEXT            0x0040   /* output plain text INChI */
+#define INCHI_OUT_PLAIN_TEXT_COMMENTS   0x0080   /* output plain text annotation */
+#define INCHI_OUT_XML_TEXT_COMMENTS     0x0100   /* output xml text annotation */
+#define INCHI_OUT_WINCHI_WINDOW         0x0200   /* output into wINChI text window */
+#define INCHI_OUT_TABBED_OUTPUT         0x0400   /* tab-delimited (only for plain text) */
+
+#define FLAG_INP_AT_CHIRAL         1
+#define FLAG_INP_AT_NONCHIRAL      2
+#define FLAG_SET_INP_AT_CHIRAL     4
+#define FLAG_SET_INP_AT_NONCHIRAL  8
+
+
+#endif /* __CTL_DATA_H__ */