rino 0.1.0 → 0.2.0

data/ext/src/e_readinch.c

@@ -1,58 +0,0 @@
-/*
- * International Union of Pure and Applied Chemistry (IUPAC)
- * International Chemical Identifier (InChI)
- * Version 1
- * Software version 1.00
- * April 13, 2005
- * Developed at NIST
- */
-
-#include <stdio.h>
-#include <stdlib.h>
-#include <limits.h>
-#include <math.h>
-#include <float.h>
-#include <string.h>
-#include <ctype.h>
-
-/* for use in the main program */
-
-
-#include "e_mode.h"
-#include "inchi_api.h"
-#include "e_ctl_data.h"
-#include "e_inchi_atom.h"
-#include "e_ichi_io.h"
-
-#include "e_ichisize.h"
-#include "e_comdef.h"
-#include "e_util.h"
-#include "e_ichierr.h"
-#include "e_ichicomp.h"
-#include "e_readstru.h"
-#include "e_inpdef.h"
-
-/* rename to avoid duplicated entry points */
-
-#define mystrncpy            e_mystrncpy       
-#define LtrimRtrim           e_LtrimRtrim      
-#define FreeInchi_Atom       e_FreeInchi_Atom
-#define FreeInchi_Stereo0D   e_FreeInchi_Stereo0D
-#define CreateInchi_Atom     e_CreateInchi_Atom
-#define CreateInchi_Stereo0D e_CreateInchi_Stereo0D
-#define FreeInchi_Input      e_FreeInchi_Input
-#define AddMOLfileError      e_AddMOLfileError
-#define my_fgets             e_my_fgets
-#define my_fgetsTab          e_my_fgetsTab 
-#define my_fgetsTab1         e_my_fgetsTab1 
-#define is_in_the_slist      e_is_in_the_slist
-#define is_element_a_metal   e_is_element_a_metal
-#define INChIToInchi_Atom    e_INChIToInchi_Atom
-#define INChIToInchi_Input   e_INChIToInchi_Input
-
-#define IGNORE_HEADERS
-#define STATIC
-
-/* This contains executable code. Included in lReadAux.c, e_ReadINCH.c, ReadINCH.c,  */
-#include "aux2atom.h"
-

data/ext/src/e_readmol.c

@@ -1,54 +0,0 @@
-/*
- * International Union of Pure and Applied Chemistry (IUPAC)
- * International Chemical Identifier (InChI)
- * Version 1
- * Software version 1.00
- * April 13, 2005
- * Developed at NIST
- */
-
-#include <stdio.h>
-#include <stdlib.h>
-#include <limits.h>
-#include <math.h>
-#include <float.h>
-#include <string.h>
-#include <ctype.h>
-
-#include "e_mode.h"
-#include "inchi_api.h"
-#include "e_ctl_data.h"
-
-#include "e_ichisize.h"
-#include "e_comdef.h"
-#include "e_util.h"
-#include "e_readmol.h"
-#include "e_ichicomp.h"
-#include "e_ichi_io.h"
-#include "e_readstru.h"
-#include "e_inpdef.h"
-
-#define AddMOLfileError        e_AddMOLfileError
-#define remove_one_lf          e_remove_one_lf
-#define RemoveNonPrintable     e_RemoveNonPrintable
-#define mystrncpy              e_mystrncpy
-#define read_mol_file          e_read_mol_file
-#define bypass_sdf_data_items  e_bypass_sdf_data_items
-#define extract_ChargeRadical  e_extract_ChargeRadical
-#define delete_mol_data        e_delete_mol_data
-#define remove_trailing_spaces e_remove_trailing_spaces
-#define normalize_name         e_normalize_name
-#define read_sdfile_segment    e_read_sdfile_segment
-#define CopyMOLfile            e_CopyMOLfile
-#define LtrimRtrim             e_LtrimRtrim
-
-#ifndef inchi_calloc
-#define inchi_calloc            e_inchi_calloc
-#endif
-
-#ifndef inchi_free
-#define inchi_free              e_inchi_free
-#endif
-
-#include "lreadmol.h"
-

data/ext/src/e_readstru.c

@@ -1,251 +0,0 @@
-/*
- * International Union of Pure and Applied Chemistry (IUPAC)
- * International Chemical Identifier (InChI)
- * Version 1
- * Software version 1.00
- * April 13, 2005
- * Developed at NIST
- */
-
-#include <stdio.h>
-#include <stdlib.h>
-
-#include <string.h>
-#include <ctype.h>
-#include <stdarg.h>
-#include <errno.h>
-#include <limits.h>
-#include <float.h>
-
-#include "e_mode.h"
-#include "ichitime.h"
-#include "inchi_api.h"
-#include "e_ctl_data.h"
-#include "e_readstru.h"
-#include "e_ichi_io.h"
-#include "e_util.h"
-#include "e_ichierr.h"
-#include "e_inpdef.h"
-
-int e_TreatReadTheStructureErrors(  STRUCT_DATA *sd, INPUT_PARMS *ip,
-                                  FILE *inp_file, FILE *log_file, FILE *output_file, FILE *prb_file,
-                                  inchi_Input *pInp, int *num_inp );
-int e_GetInpStructErrorType( INPUT_PARMS *ip, int err, char *pStrErrStruct, int num_inp_atoms );
-
-/*********************************************************************************************************/
-int e_ReadStructure( STRUCT_DATA *sd, INPUT_PARMS *ip,
-                     FILE *inp_file, FILE *log_file, FILE *output_file, FILE *prb_file,
-                     inchi_Input *pInp, int num_inp,  /* for CML:*/ int inp_index, int *out_index )
-{
-    inchiTime     ulTStart;
-    int           nRet = 0, nRet2 = 0;
-    int           bGetOrigCoord = 0;
-    INCHI_MODE    InpAtomFlags = 0;
-
-    memset( sd, 0, sizeof(*sd) );
-    switch ( ip->nInputType ) {
-    case INPUT_MOLFILE:
-    case INPUT_SDFILE:
-        if ( pInp ) {
-            if ( ip->pSdfValue && ip->pSdfValue[0] ) {
-                /* Added 07-29-2003 to avoid inheriting exact value from prev. structure
-                   and to make reference to a (bad) structure with unknown ID Value */
-                char *p, *q;  /* q shadows prev declaration of const char *q */
-                int  n;
-                if ( (p = strrchr( ip->pSdfValue, '+' )) &&
-                     '[' == *(p-1) && 0 < (n=strtol(p+1,&q,10)) && q[0] && ']'==q[0] && !q[1] ) {
-                    sprintf( p+1, "%d]", n+1 );
-                } else {
-                    strcat( ip->pSdfValue, " [+1]" );
-                }
-            }
-            e_InchiTimeGet( &ulTStart );
-            sd->fPtrStart = (inp_file == stdin)? -1 : ftell( inp_file );
-            /*  read the original structure */
-            nRet2 = e_MolfileToInchi_Input( inp_file, pInp, ip->bMergeAllInputStructures,
-                               ip->bDoNotAddH, ip->bAllowEmptyStructure,
-                               ip->pSdfLabel, ip->pSdfValue, &ip->lSdfId, &ip->lMolfileNumber,
-                               &InpAtomFlags, &sd->nStructReadError, sd->pStrErrStruct );
-
-            sd->bChiralFlag |= InpAtomFlags;
-            if ( !ip->bGetSdfileId || ip->lSdfId == 999999) ip->lSdfId = 0;
-            if ( !ip->bGetMolfileNumber || ip->lMolfileNumber < 0 ) ip->lMolfileNumber = 0;
-            sd->fPtrEnd = (inp_file == stdin)? -1 : ftell( inp_file );
-            sd->ulStructTime += e_InchiTimeElapsed( &ulTStart );
-        } else {
-            /*  read the next original structure */
-            int nStructReadError=0;
-            if ( !ip->bMergeAllInputStructures ) {
-                nRet2 = e_MolfileToInchi_Input( inp_file, NULL, 0, 0, 0,
-                                       NULL, NULL, NULL, NULL, NULL, &nStructReadError, NULL );
-                if ( nRet2 <= 0 && 10 < nStructReadError && nStructReadError < 20 ) {
-                    return _IS_EOF;
-                }
-            } else {
-                return _IS_EOF;
-            }
-        }
-        break;
-    case INPUT_INCHI_XML:
-    case INPUT_INCHI_PLAIN:
-        if ( pInp ) {
-            if ( ip->pSdfValue && ip->pSdfValue[0] ) {
-                /* Added 07-29-2003 to avoid inheriting exact value from prev. structure
-                   and to make reference to a (bad) structure with unknown ID Value */
-                char *p, *q;
-                int  n;
-                if ( (p = strrchr( ip->pSdfValue, '+' )) &&
-                     '[' == *(p-1) && 0 < (n=strtol(p+1,&q,10)) && q[0] && ']'==q[0] && !q[1] ) {
-                    sprintf( p+1, "%d]", n+1 );
-                } else {
-                    strcat( ip->pSdfValue, " [+1]" );
-                }
-            }
-            e_InchiTimeGet( &ulTStart );
-            sd->fPtrStart = (inp_file == stdin)? -1 : ftell( inp_file );
-            /*  read the original structure */
-            nRet2 = e_INChIToInchi_Input( inp_file, pInp, ip->bMergeAllInputStructures, ip->bDoNotAddH,
-                               ip->nInputType, ip->pSdfLabel, ip->pSdfValue, &ip->lMolfileNumber,
-                               &InpAtomFlags, &sd->nStructReadError, sd->pStrErrStruct );
-            /*if ( !ip->bGetSdfileId || ip->lSdfId == 999999) ip->lSdfId = 0;*/
-            sd->bChiralFlag |= InpAtomFlags;
-            sd->fPtrEnd = (inp_file == stdin)? -1 : ftell( inp_file );
-            sd->ulStructTime += e_InchiTimeElapsed( &ulTStart );
-        } else {
-            /*  read the next original structure */
-            int           nStructReadError=0;
-            if ( !ip->bMergeAllInputStructures ) {
-                nRet2 = e_INChIToInchi_Input( inp_file, NULL, 0, 0,
-                                    ip->nInputType, NULL, NULL, NULL, NULL, &nStructReadError, NULL );
-                if ( nRet2 <= 0 && 10 < nStructReadError && nStructReadError < 20 ) {
-                    return _IS_EOF;
-                }
-            } else {
-                return _IS_EOF;
-            }
-        }
-        break;
-
-#if( ADD_CMLPP == 1 )
-    /* BILLY 8/6/04 */
-    case INPUT_CMLFILE:
-        if ( pInp ) {
-
-            e_InchiTimeGet( &ulTStart );
-            /*
-            if ( inp_index >= 0 ) {
-                sd->fPtrStart = inp_index;
-            } else {
-                sd->fPtrStart = GetCmlStructIndex();
-            }
-            */
-            sd->fPtrStart = -1; /* disable "e_CopyMOLfile() for CML input files */
-            sd->fPtrEnd = -1;
-            /*  read the original structure */
-            nRet = CmlfileToOrigAtom( inp_file, pInp, ip->bMergeAllInputStructures,
-                               bGetOrigCoord, ip->bDoNotAddH, inp_index, out_index,
-                               ip->pSdfLabel, ip->pSdfValue, &ip->lSdfId,
-                               &sd->nStructReadError, sd->pStrErrStruct );
-
-
-            sd->ulStructTime += e_InchiTimeElapsed( &ulTStart );
-#if( bRELEASE_VERSION == 0 )
-            sd->bExtract |= pInp->bExtract;
-#endif
-        } else {
-            /*  read the next original structure */
-            int nStructReadError=0;
-            if ( !ip->bMergeAllInputStructures ) {
-                nRet2 = CmlfileToOrigAtom( inp_file, NULL, 0, 0, 0, inp_index, out_index,
-                                       NULL, NULL, NULL, &nStructReadError, NULL );
-
-                if ( nRet2 <= 0 && 10 < nStructReadError && nStructReadError < 20 ) {
-                    return _IS_EOF;
-                }
-            } else {
-                return _IS_EOF;
-            }
-        }
-        break;
-#endif
-
-    default:
-        nRet = _IS_FATAL; /*  wrong file type */
-    }
-    nRet2 = e_TreatReadTheStructureErrors( sd, ip, inp_file, log_file, output_file, prb_file,
-                                         pInp, &num_inp );
-    if ( (!nRet || nRet == _IS_WARNING) && nRet2 )
-        nRet = nRet2;
-
-    return nRet;
-}
-/*****************************************************************************************************/
-int e_TreatReadTheStructureErrors(  STRUCT_DATA *sd, INPUT_PARMS *ip,
-                                  FILE *inp_file, FILE *log_file, FILE *output_file, FILE *prb_file,
-                                  inchi_Input *pInp, int *num_inp )
-{
-    int nRet = _IS_OKAY;
-    /*  End of file */
-    if ( 10 < sd->nStructReadError && sd->nStructReadError < 20 ) {
-        nRet = _IS_EOF;
-        goto exit_function; /*  end of file */
-    }
-    /*  Skipping the structures */
-    if ( *num_inp < ip->first_struct_number ) {
-        if ( log_file != stderr ) {
-            //e_my_fprintf( stderr, "\rSkipping structure #%d.%s%s%s%s...\r", *num_inp, SDF_LBL_VAL(ip->pSdfLabel,ip->pSdfValue));
-        }
-        nRet = sd->nErrorType = _IS_SKIP;
-        goto exit_function;
-    }
-
-    sd->nErrorType = e_GetInpStructErrorType( ip, sd->nStructReadError, sd->pStrErrStruct, pInp->num_atoms );
-
-    /*  Fatal error */
-    if ( sd->nErrorType == _IS_FATAL ) {
-        e_my_fprintf( log_file, "Fatal Error %d (aborted; %s) inp structure #%d.%s%s%s%s\n",
-                    sd->nStructReadError, sd->pStrErrStruct, *num_inp, SDF_LBL_VAL(ip->pSdfLabel,ip->pSdfValue) );
-#if( bRELEASE_VERSION == 1 || EXTR_FLAGS == 0 )
-        if ( prb_file && 0L <= sd->fPtrStart && sd->fPtrStart < sd->fPtrEnd && !ip->bSaveAllGoodStructsAsProblem ) {
-            e_CopyMOLfile(inp_file, sd->fPtrStart, sd->fPtrEnd, prb_file, *num_inp);
-        }
-#endif
-        /* goto exit_function; */
-    }
-    /*  Non-fatal errors: do not produce INChI */
-    if ( sd->nErrorType == _IS_ERROR ) {  /*  70 => too many atoms */
-        e_my_fprintf( log_file, "Error %d (no INChI; %s) inp structure #%d.%s%s%s%s\n",
-                    sd->nStructReadError, sd->pStrErrStruct, *num_inp, SDF_LBL_VAL(ip->pSdfLabel,ip->pSdfValue) );
-#if( bRELEASE_VERSION == 1 || EXTR_FLAGS == 0 )
-        if ( prb_file && 0L <= sd->fPtrStart && sd->fPtrStart < sd->fPtrEnd && !ip->bSaveAllGoodStructsAsProblem) {
-            e_CopyMOLfile(inp_file, sd->fPtrStart, sd->fPtrEnd, prb_file, *num_inp);
-        }
-#endif
-    }
-    /*  Warnings: try to produce INChI */
-    if ( sd->nErrorType == _IS_WARNING ) {
-        e_my_fprintf( log_file, "Warning: (%s) inp structure #%d.%s%s%s%s\n",
-                    sd->pStrErrStruct, *num_inp, SDF_LBL_VAL(ip->pSdfLabel,ip->pSdfValue) );
-    }
-exit_function:
-    if ( nRet <= _IS_OKAY && sd->nErrorType > 0 ) {
-        nRet = sd->nErrorType;
-    }
-    return nRet;
-}
-/**********************************************************************************************/
-int e_GetInpStructErrorType( INPUT_PARMS *ip, int err, char *pStrErrStruct, int num_inp_atoms )
-{
-    if ( err && err == 9 )
-        return _IS_ERROR; /*  sdfile bypassed to $$$$ */
-    if ( err && err < 30 )
-        return _IS_FATAL;
-    if ( num_inp_atoms <= 0 || err ) {
-        if ( 98 == err && 0 == num_inp_atoms && ip->bAllowEmptyStructure )
-            return _IS_OKAY /* _IS_WARNING*/; /* the warning will be issued by the dll */
-        return _IS_ERROR;
-    }
-    if ( pStrErrStruct[0] )
-        return _IS_WARNING;
-    return _IS_OKAY;
-}

data/ext/src/e_readstru.h

@@ -1,33 +0,0 @@
-/*
- * 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 __READSTRU_H__
-#define __READSTRU_H__
-
-
-#ifndef INCHI_ALL_CPP
-#ifdef __cplusplus
-extern "C" {
-#endif
-#endif
-
-
-
-int e_ReadStructure( STRUCT_DATA *sd, INPUT_PARMS *ip, FILE *inp_file, FILE *log_file, FILE *output_file, FILE *prb_file,
-                   inchi_Input *pInp, int num_inp,  /* for CML:*/ int inp_index, int *out_index );
-
-
-#ifndef INCHI_ALL_CPP
-#ifdef __cplusplus
-}
-#endif
-#endif
-
-
-#endif /* __READSTRU_H__ */

data/ext/src/e_util.c

@@ -1,284 +0,0 @@
-/*
- * International Union of Pure and Applied Chemistry (IUPAC)
- * International Chemical Identifier (InChI)
- * Version 1
- * Software version 1.00
- * April 13, 2005
- * Developed at NIST
- */
-
-#include <stdio.h>
-#include <string.h>
-#include <stdlib.h>
-#include <ctype.h>
-#include <stdarg.h>
-
-#include "e_mode.h"
-#include "inchi_api.h"
-#include "e_ichisize.h"
-#include "e_comdef.h"
-#include "e_util.h"
-#include "e_ichicomp.h"
-
-#define extract_ChargeRadical  e_extract_ChargeRadical
-#define normalize_name         e_normalize_name
-/******************************************************************************************************/
-int extract_ChargeRadical( char *elname, int *pnRadical, int *pnCharge )
-{
-    char *q, *r, *p;
-    int  nCharge=0, nRad = 0, charge_len = 0, k, nVal, nSign, nLastSign=1, len;
-
-    p = elname;
-
-    /*  extract radicals & charges */
-    while ( q = strpbrk( p, "+-^" ) ) {
-        switch ( *q ) {
-        case '+':
-        case '-':
-            for ( k = 0, nVal=0; (nSign = ('+' == q[k])) || (nSign = -('-' == q[k])); k++ ) {
-                nVal += (nLastSign = nSign);
-                charge_len ++;
-            }
-            if ( nSign = (int)strtol( q+k, &r, 10 ) ) { /*  fixed 12-5-2001 */
-                nVal += nLastSign * (nSign-1);
-            }
-            charge_len = r - q;
-            nCharge += nVal;
-            break;
-        /* case '.': */ /*  singlet '.' may be confused with '.' in formulas like CaO.H2O */
-        case '^':
-            nRad = 1; /* doublet here is 1. See below */
-            charge_len = 1;
-            for ( k = 1; q[0] == q[k]; k++ ) {
-                nRad ++;
-                charge_len ++;
-            }
-            break;
-        }
-        memmove( q, q+charge_len, strlen(q+charge_len)+1 );
-    }
-    len = strlen(p);
-    /*  radical */
-    if ( (q = strrchr( p, ':' )) && !q[1]) {
-        nRad = RADICAL_SINGLET;
-        q[0] = '\0';
-        len --;
-    } else {
-        while( (q = strrchr( p, '.' )) && !q[1] ) {
-            nRad ++;
-            q[0] = '\0';
-            len --;
-        }
-
-        nRad = nRad == 1? RADICAL_DOUBLET :
-               nRad == 2? RADICAL_TRIPLET : 0;
-    }
-    *pnRadical = nRad;
-    *pnCharge  = nCharge;
-    return ( nRad || nCharge );
-
-}
-/*****************************************************************/
-int normalize_name( char* name )
-{
-    /* remove leading & trailing spaces; replace consecutive spaces with a single space */
-    /* Treat non-printable characters (Greeks) as spaces. 11-23-99 DCh. */
-    int i, len, n;
-    len = (int)strlen(name);
-    for ( i = 0, n = 0; i < len; i++ ) {
-        if ( isspace( UCINT name[i] ) /*|| !isprint( UCINT name[i] )*/ ) {
-            name[i] = ' '; /* exterminate tabs !!! */
-            n++;
-        } else {
-            if ( n > 0 ) {
-                memmove( (void*) &name[i-n], (void*) &name[i], len-i+1 );
-                i   -= n;
-                len -= n;
-            }
-            n = -1;
-        }
-    }
-    if ( n == len ) /* empty line */
-        name[len=0] = '\0';
-    else
-    if ( ++n && n <= len ) {
-        len -= n;
-        name[len] = '\0';
-    }
-    return len;
-}
-/************************************************/
-#ifndef e_inchi_malloc
-void *e_inchi_malloc(size_t c)
-{
-    return  malloc(c);
-}
-#endif
-#ifndef e_inchi_calloc
-void *e_inchi_calloc(size_t c, size_t n)
-{
-    return calloc(c,n);
-}
-#endif
-#ifndef e_inchi_free
-void e_inchi_free(void *p)
-{
-    if(p) {
-        free(p); /*added check if zero*/
-    }
-}
-#endif
-
-
-/***************************************************************************/
-/* Copies up to maxlen characters INCLUDING end null from source to target */
-/* Fills out the rest of the target with null bytes */
-int e_mystrncpy(char *target,const char *source,unsigned maxlen)
-{   /*  protected from non-zero-terminated source and overlapped target/source. 7-9-99 DCh. */
-    const char  *p;
-    unsigned    len;
-
-    if (target==NULL || maxlen == 0 || source == NULL)
-        return 0;
-    if ( p = (const char*)memchr(source, 0, maxlen) ) {
-        len = p-source; /*  maxlen does not include the found zero termination */
-    } else {
-        len = maxlen-1; /*  reduced length does not include one more byte for zero termination */
-    }
-    if ( len )
-        memmove( target, source, len );
-    /* target[len] = '\0'; */
-    memset( target+len, 0, maxlen-len); /*  zero termination */
-    return 1;
-}
-/************************************************************************/
-/* Remove leading and trailing white spaces                             */
-char* e_LtrimRtrim( char *p, int* nLen )
-{
-    int i, len=0;
-    if ( p &&  (len = strlen( p )) ) {
-        for ( i = 0; i < len && __isascii( p[i] ) && isspace( p[i] ); i++ )
-            ;
-        if ( i )
-            (memmove)( p, p+i, (len -= i)+1 );
-        for ( ; 0 < len && __isascii( p[len-1] ) && isspace( p[len-1] ); len-- )
-            ;
-        p[len] = '\0';
-    }
-    if ( nLen )
-        *nLen = len;
-    return p;
-}
-
-/*************************************************************************/
-void e_remove_trailing_spaces( char* p )
-{
-    int   len;
-    for( len = (int)strlen( p ) - 1; len >= 0 && isspace( UCINT p[len] ); len-- )
-        ;
-    p[++len] = '\0';
-}
-/*************************************************************************/
-void e_remove_one_lf( char* p)
-{
-    size_t len;
-    if ( p && 0 < (len = strlen(p)) && p[len-1] == '\n' ){
-        p[len-1] = '\0';
-        if ( len >= 2 && p[len-2] == '\r' )
-            p[len-2] = '\0';
-    }
-}
-/*************************************************************************/
-S_SHORT *e_is_in_the_slist( S_SHORT *pathAtom, S_SHORT nNextAtom, int nPathLen )
-{
-    for ( ; nPathLen && *pathAtom != nNextAtom; nPathLen--,  pathAtom++ )
-        ;
-    return nPathLen? pathAtom : NULL;
-}
-/************************************************/
-int e_is_element_a_metal( char szEl[] )
-{
-    static char szMetals[] = "K;V;Y;W;U;"
-        "Li;Be;Na;Mg;Al;Ca;Sc;Ti;Cr;Mn;Fe;Co;Ni;Cu;Zn;Ga;Rb;Sr;Zr;"
-        "Nb;Mo;Tc;Ru;Rh;Pd;Ag;Cd;In;Sn;Sb;Cs;Ba;La;Ce;Pr;Nd;Pm;Sm;"
-        "Eu;Gd;Tb;Dy;Ho;Er;Tm;Yb;Lu;Hf;Ta;Re;Os;Ir;Pt;Au;Hg;Tl;Pb;"
-        "Bi;Po;Fr;Ra;Ac;Th;Pa;Np;Pu;Am;Cm;Bk;Cf;Es;Fm;Md;No;Lr;Rf;";
-    int len = strlen(szEl);
-    char *p;
-
-    if ( 0 < len && len <= 2 &&
-         isalpha( UCINT szEl[0] ) && isupper( szEl[0] ) &&
-         (p = strstr(szMetals, szEl) ) && p[len] == ';' ) {
-
-            return 1; /*return AtType_Metal;*/
-    }
-    return 0;
-}
-
-#ifdef INCHI_ANSI_ONLY
-/*************************************************************************/
-/*************          non-ANSI functions                ****************/
-/*************************************************************************/
-#define __MYTOLOWER(c) ( ((c) >= 'A') && ((c) <= 'Z') ? ((c) - 'A' + 'a') : (c) )
-
-#if ( !defined(_MSC_VER) || defined(__STDC__) && __STDC__ == 1 )
-/* support (VC++ Language extensions) = OFF && defined(INCHI_ANSI_ONLY) */
-#ifdef INCHI_LINK_AS_DLL
-/* the following code is enabled if linked as dll (ANSI C)                      */
-/* because the InChI library dll does not export it                             */
-int memicmp ( const void * p1, const void * p2, size_t length )
-{
-    const U_CHAR *s1 = (const U_CHAR*)p1;
-    const U_CHAR *s2  = (const U_CHAR*)p2;
-    while ( length-- ) {
-        if ( *s1 == *s2 ||
-              __MYTOLOWER( (int)*s1 ) == __MYTOLOWER( (int)*s2 )) {
-            s1 ++;
-            s2  ++;
-        } else {
-            return __MYTOLOWER( (int)*s1 ) - __MYTOLOWER( (int)*s2 );
-        }
-    }
-    return 0;
-}
-/*************************************************************************/
-int stricmp( const char *s1, const char *s2 )
-{
-    while ( *s1 ) {
-        if ( *s1 == *s2 ||
-              __MYTOLOWER( (int)*s1 ) == __MYTOLOWER( (int)*s2 )) {
-            s1 ++;
-            s2 ++;
-        } else {
-            return __MYTOLOWER( (int)*s1 ) - __MYTOLOWER( (int)*s2 );
-        }
-    }
-    if ( *s2 )
-        return -1;
-    return 0;
-}
-/*************************************************************************/
-char *_strnset( char *s, int val, size_t length )
-{
-    char *ps = s;
-    while (length-- && *ps)
-        *ps++ = (char)val;
-    return s;
-}
-/*************************************************************************/
-char *_strdup( const char *string )
-{
-    char *p = NULL;
-    if ( string ) {
-        size_t length = strlen( string );
-        p = e_inchi_malloc( length + 1 );
-        if ( p ) {
-            strcpy( p, string );
-        }
-    }
-    return p;
-}
-#endif /* INCHI_LINK_AS_DLL */
-#endif /* !defined(_MSC_VER) || defined(__STDC__) && __STDC__ == 1 */
-#endif /* INCHI_ANSI_ONLY */
-