Subject: CCL: chemical formula editors for windows - summary

From: Lubos Vrbka <shnek!at!chemi.muni.cz>
Date: Thu, 05 Jun 2003 17:22:19 +0200

dear ccl'ers

i post summary from the discussion about the formula editors and about
isis draw problems...

ISIS DRAW
=========

the free version of the isis draw is not capable of doing exports to
some file formats (eps, jpg, chemdraw, wmf and some others) because it
requires presence of third-party software (ExoGraphics ConSystant) that
is included only in the commercial version. however, even the commercial
version doesn't work ok now (version 2.5), but responsible persons know
about it and they're trying to solve the problem.

FORMULA EDITORS
===============

you can find some kind of comparison of 5 probably most used editors at

	http://dragon.klte.hu/~gundat/rajzprogramok/dprog.html

they (mostly) aren't free, but it can provide good starting point when
thinking about which one to use... at the end of the document, there's
also brief description of some other free software packages

further information are given only for programs i've installed, for the
others just links to their webpages are given
-----
the most recommended software was xdrawchem (unix) / windrawchem
(windows). they can be found and downloaded at
	http://www.prism.gatech.edu/~gte067k/xdrawchem/
	http://www.prism.gatech.edu/~gte067k/windrawchem/
compatible with each other
load xdc (internal), mol (mdl molfile), cml (chemical markup language)
save mol, cml, cdxml (chemdraw xml), xdc
export bmp, svg, png, eps
input/output to geometry formats using openbabel
-----
mdl isis draw
	http://www.mdli.com/products/isisdraw.html
free version has some limitation (exporting, stereochemistry)
internal format skc - readable by chemsketch
import mol, rxn, tgf - i have tested mol only
export mol, tgf - i have tested mol only
-----
acd labs chemsketch
	http://www.acdlabs.com/download/
have also some add-ins for isis draw-chemsketch cooperation
internal format sk2
load mol, skc, rxn, chm, cdx, mst, rpt, wmf
save mol, skc, rxn, chm, cdx, mst, rpt, wmf, cml, bmp, dib, pcx,
tif, gif
3d view support
very good documentation
-----
winplt
	http://www.chem.wisc.edu/areas/reich/plt/winplt.htm
very good plotting program
internal format plt
import bmp, gif, jpg
export wmf, bmp, eps, gif, webpage presentation
-----
jchempaint
	http://jchempaint.sourceforge.net/
java based - platform independent, current active development

bkchem
	http://www.nongnu.org/bkchem/index.html
python based - platform independent, should have eps output support

marvin
	http://www.chemaxon.com/products.html
java based - platform independent, good for web publishing

chemtool
	http://ruby.chemie.uni-freiburg.de/~martin/chemtool/chemtool.html
unix only, using gtk and x11
pdf, mdl, eps support, latex syntax available
-----

my favorites:
chemsketch + windrawchem (to produce eps)
winplt

chemtool seems to be promising

thanks go to all people who replied to me... i'm sorry that i don't list
them here, but there were many of them... :o) thank you for your help.

regards,
lubos

-- 
#################################################
Lubos Vrbka
National Centre for Biomolecular Research
Masaryk university, Brno, Czech Republic

shnek!at!chemi.muni.cz
http://www.chemi.muni.cz/~shnek
tel. +420 541 129 508
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