CCL: CAS number to Chemdraw Molecular Structures
- From: Alex Allardyce <aallardyce _ chemaxon.com>
- Subject: CCL: CAS number to Chemdraw Molecular Structures
- Date: Tue, 17 Apr 2012 17:23:10 +0200 (CEST)
Sent to CCL by: Alex Allardyce [aallardyce * chemaxon.com]
Missed this.
Yes our name to structure functionality handles this through webservice at
CACTUS so you need to be online and confident of their data!
For single structure you paste into our chem editor, MarvinSketch (free for all
desktops) or import a list to MarvinView (again free). You can export the
structure file or copy paste the image into MS Office/open office.
If you want to run batch then you have a few choices - command line, API, KNIME
or Pipeline Pilot nodes, etc etc in Marvin distributable. If you want batch in a
desktop app then I think the easiest is JChem for Excel - just paste the list in
a column then choose convert to structure (see user guide: http://www.chemaxon.com/jchem4excel/userguide/convert_from_iupac_name_to_str.html)
will generate the structures. You can export from Excel to your favorite
structure file format or copy paste the images. Batching out images can be
tricky so I would suggest scripting for that.
I will see about adding CAS number recognition to chemicalize.org, it should be
straightforward - so long as the service is fast and we don't start trying to
see CAS numbers in Singaporean telephone numbers... Lets see!
Cheers
Alex
PS - all things are free for academic teaching and research
----- Original Message -----
> From: "S SC lcqsigi]~[hotmail.com"
<owner-chemistry,,ccl.net>
To: "Alex Allardyce " <aa,,chemaxon.hu>
Sent: Monday, April 16, 2012 8:09:29 PM
Subject: CCL: CAS number to Chemdraw Molecular Structures
Sent to CCL by: "S SC" [lcqsigi/a\hotmail.com]
Dear all,
Is there a freeware that is able to convert CAS numbers into Chemdraw-like
molecular structures.
That is I am looking for a software that can translate CAS numbers into the
chemical structures that are used in published papers (i.e., the 2D structures
depicted by the pubchem database).
Thanks,http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp-:-//www.ccl.net/chemistry/sub_unsub.shtmlhttp-:-//www.ccl.net/spammers.txt