CCL: Generating enantiomers

From: Fedor Goumans <fedor.goumans^googlemail.com>
Subject: CCL: Generating enantiomers
Date: Tue, 1 Sep 2009 10:37:10 +0200

 Sent to CCL by: Fedor Goumans [fedor.goumans,,googlemail.com]
 Hi Thomas,
 For an enantiomer: it's the mirror image so just invert x,y,z. For
 instance for an xyz-file:
 awk '{ if (NF == 4) {print $1, -$2, -$3, -$4} else {print} }'
 HTH,
 Fedor
 2009/8/31 Dipl.-Ing. Thomas Mitterfellner
 thomas.mitterfellner^^^tugraz.at <owner-chemistryÌl.net>:
 >
 > Sent to CCL by: "Dipl.-Ing. Thomas Mitterfellner"
 > [thomas.mitterfellner]*[tugraz.at]
 >
 > Hello!
 >
 > Does anyone know of a program/tool for generating an enantiomer of a given
 > structure (xyz, mol2, etc.)?
 >
 > Thank you,
 >
 > Thomas
 >
 >
 >
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