Anewwrithm.exe

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Twist and Writhe in annulenes

Synopsis

Bestimmung von Twist, Writhe und Linking number in Molekülen.

documentation in html format
http://134.245.135.211/docs/anewwrithm/html/
documentation in pdf format
http://134.245.135.211/docs/anewwrithm.pdf

Nützlich für:

  • conformational search
  • Annulene

Roadmap

Roadmap für anewwrithm.exe

Installation

Usage

Kommandozeile. Beispiel:

anewwrithem example.mol

Longhelp

Usage:  anewwrithm <Options> <filename>
Options:
  --verbose, -v   : verbose output
  --uid, -u       : print a line containing the uid from the
                    title string/comment line
  --seqnr, -s     : print a line containing the sequential number of
                    the molecule in a multistructure file.
  --help, -h      : print help and exit
  --ring=FILENAME, -r FILENAME : provide ring atom numbers in a file.
  --offset=INT, -o INT : offset for counting the atoms in the input.