NMR-SHARC : utils
Last Update V 0.9 2015-12-11 , A. Dransfeld
Back to the NMR-SHARC homepage
- Tools
some program -> sharc format file
.
- Tools
sharc -> some program (e.g. special visualizer/ab initio NMR programs)
.
- Tools for
Administration of your local sharc archive
.
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 ( )
(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)
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)
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alk.dransfeld@tugraz.at