NMR-SHARC : utils

Last Update V 0.9 2015-12-11 , A. Dransfeld
Back to the NMR-SHARC homepage
NMR-SHARC LOGO LINE -------------------
  1. Tools some program -> sharc format file .
  2. Tools sharc -> some program (e.g. special visualizer/ab initio NMR programs) .
  3. Tools for Administration of your local sharc archive .

Tools : some program -> sharc

PRODUCING PRG.  ACES II
NAME            acesII2sharc
FUNCTION        extract essential data from a ACES II output
EVAL.PLATFORM   UNIX
LANGUAGE        perl 4.0
AUTHOR          AD
DOWNLOAD        acesII2sharc 0.6.1 (1996-09-08)
OLDER VERSIONS  0.5 , 0.2

PRODUCING PRG.  DMM93
NAME            dmm2sharc
FUNCTION        extract essential data from a  Demon/MASTER output
EVAL.PLATFORM   UNIX
LANGUAGE        perl 4.0
AUTHOR          AD
DOWNLOAD        dmm2sha101 1.01 (1996-10-09)
OLDER VERSIONS  0.7

PRODUCING PRG.  GAUSSIAN94-09 
NAME            gaussian2sharc
FUNCTION        extract essential data from a  GAUSSIAN94,98,...GAUSSIAN03 output
EVAL.PLATFORM   UNIX
LANGUAGE        perl 5.1
AUTHOR          AD
DOWNLOAD        gaussian2sharc 2.3.6 (2012-12-02)
OLD VERSIONS    2.3.1  (2006-02-10)  

PRODUCING PRG.  GAUSSIAN94 or GAUSSIAN98
NAME            g2s
FUNCTION        extract essential data from a GAUSSIAN94 or 98 output
EVAL.PLATFORM   MacOS or UNIX
LANGUAGE        perl 4.0
AUTHOR          AD
DOWNLOAD        g2s 2.0a3 (1999-01-23)
OLD VERSIONS    see g94b2sharc

PRODUCING PRG.  GAUSSIAN94b or GAUSSIAN94c
NAME            g94b2sharc
FUNCTION        extract essential data from a GAUSSIAN94b output
EVAL.PLATFORM   UNIX
LANGUAGE        perl 4.0
AUTHOR          AD
DOWNLOAD        g94b2sharc 1.4.1 (1997-06-05)
OLD VERSIONS    ( ) 

Tools sharc -> some program

(e.g. special visualizer/ab initio NMR programs)
USING PRG.      XMOL     
NAME            sharc2xmolV_01
FUNCTION        generate file including sigma and the XX, YY and ZZ
                compound of the calculated NMR shielding tensor
EVAL.PLATFORM   MacOS , UNIX/LINUX
LANGUAGE        perl 4.0
AUTHOR          AD
DOWNLOAD        sharcy2xmol 0.2 (1999-02-02)

USING PRG.      HTML+X3DOM    
NAME            sharc2x3dom
FUNCTION        generate file including sigma of atoms and NICS points
EVAL.PLATFORM   MacOS , UNIX/LINUX
LANGUAGE        perl 4.0
AUTHOR          AD
DOWNLOAD        sharc2x3dom 0.2.2 (2013-05-25)
+DOWNLOAD	 x3dom.css  ,  x3dom.js 
		CSS and JS files required in same folDir as the generated xhtml file 

USING PRG.      any XML browser (best viewed with JUMBO) 
NAME            sharc2xml_01
FUNCTION        generate file in XML1.0/cml format including NMR data
EVAL.PLATFORM   any
LANGUAGE        perl 5.0
AUTHOR          AD
DOWNLOAD        sharc2xml 0.2 (1999-08-13)

Tools for Administration of your local sharc archive

NAME            SHARCivar.pl
FUNCTION        Handle a collection of NMR-SHARC entries:
                (one file may comprise one ore more entities)
                search, retrieve, and display results as table,
                or in formats like .xyz , .sdf incl. chemical shifts 
MANUAL          
EVAL.PLATFORM   MacOS , UNIX/LINUX 
LANGUAGE        perl 5.0
AUTHOR          AD
DOWNLOAD        SHARCivar 0.7.5 zip (2012-08-06)
OLD VERSIONS    SHARCivar (2002-06-10) 0.6.2a 
SUPPORT         NMR-SHARC_Preferences

NAME            MacSHARCivar.pl
FUNCTION        Handle a collection of NMR-SHARC entries:
                (one file may comprise one ore more entities)
                search, retrieve, and display results as table,
                or in formats like .xyz including chemical shifts 
MANUAL          man for V0.5.6
EVAL.PLATFORM   MacOS , UNIX/LINUX 
LANGUAGE        perl 4.0
AUTHOR          AD
DOWNLOAD        MacSHARCivar  0.5.6 c (1999-02-10)
OLD VERSIONS    ---

NAME            sharcs2HTMLlist
FUNCTION        generate an HTML format listing of NMR-SHARC format files
                with extension .sharc in one directory
EVAL.PLATFORM   UNIX. Macintosh
LANGUAGE        perl 5.0
AUTHOR          AD
DOWNLOAD        sharcs2HTMLlist 0.1 (1997-11-03)

NAME            split_sharc_collection.pl
FUNCTION        split a file containing a collection of NMR-SHARC entries
                into files containing _one_ NMR-SHARC entry 
                + generating an HTML file index.html with a list (incl. links)
EVAL.PLATFORM   NAME            split_sharc_collection.pl
FUNCTION        split a file containing a collection of NMR-SHARC entries
                into files containing _one_ NMR-SHARC entry 
                + generating an HTML file index.html with a list (incl. links)
EVAL.PLATFORM   MacOS , UNIX/LINUX 
LANGUAGE        perl 4.0
AUTHOR          AD
DOWNLOAD        split_sharc_collection 0.1 (1996-08-25)


NMR-SHARC LOGO LINE -------------------
Back to the NMR-SHARC homepage
alk.dransfeld@tugraz.at