From owner-chemistry@ccl.net Wed Nov 23 06:29:01 2005 From: "Tim Aitken taitken**accelrys.com" To: CCL Subject: CCL: Converting CAS names to structures Message-Id: <-30047-051123062252-18325-D7u3/xqXYxPsDvoyf8UYrQ/./server.ccl.net> X-Original-From: Tim Aitken Content-Type: multipart/alternative; boundary="=_alternative 003E6673802570C2_=" Date: Wed, 23 Nov 2005 11:21:59 +0000 MIME-Version: 1.0 Sent to CCL by: Tim Aitken [taitken-,-accelrys.com] This is a multipart message in MIME format. --=_alternative 003E6673802570C2_= Content-Type: text/plain; charset="US-ASCII" So on a related point, does anyone know if there is any open source (or other) work going on converting InChIs to IUPAC name? regards, Tim "Noel O Boyle no228::cam.ac.uk" Sent by: owner-chemistry~!~ccl.net 23/11/2005 10:48 Please respond to "CCL Subscribers" To "Aitken, Tim " cc Subject CCL: Converting CAS names to structures Sent to CCL by: "Noel O'Boyle" [no228,,cam.ac.uk] Dear Kalpana, I think you need to pay Chemical Abstracts some money if you want to look up CAS names in their database. There is no relationship between a CAS name and its structure - it's just an index into the CAS database (in other words, there is no software whether free or not, capable of performing this conversion). You may have some luck with the PubChem database (http://pubchem.ncbi.nlm.nih.gov/), though, which has CAS numbers for most (?) of its entries. These problems with CAS numbers have led IUPAC to develop an Open method for uniquely identified compounds called InCHI, the first version of which was released earlier this year. You may want to read the InCHI FAQ at http://wwmm.ch.cam.ac.uk/inchifaq/, although I am not sure whether this will help with your problem. Regards, Noel On Tue, 2005-11-22 at 22:17 -0500, kalpana krishnaswami kkalpana|,| vsnl.net wrote: > Sent to CCL by: "kalpana krishnaswami" [kkalpana _ vsnl.net] > Hi: > Does anybody know of any 3rd party tools preferably freeware that could convert CAS names to structures? A lot of tools do this with IUPAC names, but I havent been able to find one that converts CAS names. > Regards > Kalpanahttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt-- Click on the link below to report this email as spam https://www.mailcontrol.com/sr/TGkhM+E2!hPSyde0WL76YvwRSSjJWXcIfGLoYN!1VrwuIbHpp0hnBBKDYfZdkMIdYKGoYRR3LQQwSNZvbEbSqQBAi71hzyoKg6Okvhp!2Z!uDHRPEMjp8Y+7inePkgnCOWL6gao1kD806Ux1YILcZmkcxkstysjYLECuy4HyOTuWgRY9ZONl5F4xQmjf1C4lkhKcREPrSoWBlH2VG1hkrFpcRbtHVf+X --=_alternative 003E6673802570C2_= Content-Type: text/html; charset="US-ASCII"
So on a related point, does anyone know if there is any open source (or other) work going on converting InChIs to IUPAC name?

regards,

Tim


"Noel O Boyle no228::cam.ac.uk" <owner-chemistry~!~ccl.net>
Sent by: owner-chemistry~!~ccl.net

23/11/2005 10:48
Please respond to
"CCL Subscribers" <chemistry~!~ccl.net>

To
"Aitken, Tim " <taitken~!~accelrys.com>
cc
Subject
CCL: Converting CAS names to structures





Sent to CCL by: "Noel O'Boyle" [no228,,cam.ac.uk]
Dear Kalpana,

I think you need to pay Chemical Abstracts some money if you want to
look up CAS names in their database. There is no relationship between a
CAS name and its structure - it's just an index into the CAS database
(in other words, there is no software whether free or not, capable of
performing this conversion).

You may have some luck with the PubChem database
(http://pubchem.ncbi.nlm.nih.gov/), though, which has CAS numbers for
most (?) of its entries.

These problems with CAS numbers have led IUPAC to develop an Open method
for uniquely identified compounds called InCHI, the first version of
which was released earlier this year. You may want to read the InCHI FAQ
at http://wwmm.ch.cam.ac.uk/inchifaq/, although I am not sure whether
this will help with your problem.

Regards,
Noel

On Tue, 2005-11-22 at 22:17 -0500, kalpana krishnaswami kkalpana|,|
vsnl.net wrote:
> Sent to CCL by: "kalpana  krishnaswami" [kkalpana _ vsnl.net]
> Hi:
> Does anybody know of any 3rd party tools preferably freeware that could convert CAS names to structures?  A lot of tools do this with IUPAC names, but I havent been able to find one that converts CAS names.
> Regards
> Kalpana>
>
>


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