From owner-chemistry@ccl.net Wed Dec 2 09:48:01 2009 From: "andras.borosy_-_givaudan.com" To: CCL Subject: CCL: Tool or Software Module to retrieve unique molecules Message-Id: <-40843-091202055534-28616-sfdnNtxHobyD4rTIjrVxvw . server.ccl.net> X-Original-From: andras.borosy-$-givaudan.com Content-Type: multipart/alternative; boundary="=_alternative 003BFF36C1257680_=" Date: Wed, 2 Dec 2009 11:55:20 +0100 MIME-Version: 1.0 Sent to CCL by: andras.borosy(0)givaudan.com This is a multipart message in MIME format. --=_alternative 003BFF36C1257680_= Content-Type: text/plain; charset="ISO-8859-1" Content-Transfer-Encoding: quoted-printable Dear Manoj, MOE from CCG (http://www.chemcomp.com/) does have it. Regards, Dr. Andr=E1s P=E9ter Borosy Scientific Modelling Expert Fragrance Research Givaudan Schweiz AG - Ueberlandstrasse 138 - CH-8600 - D=FCbendorf -= =20 Switzerland T:+41-44-824 2164 - F:+41-44-8242926 - http://www.givaudan.com "manoj kumar manojrudraraju*gmail.com" =20 Sent by: owner-chemistry+andras.borosy=3D=3Dgivaudan.com+*+ccl.net 02.12.2009 05:45 Please respond to "CCL Subscribers" To "Borosy, Andras " cc Subject CCL: Tool or Software Module to retrieve unique molecules Hi All, =20 Does anyone aware or has developed any tool to retrieve Unique molecules=20 > from a large compound databases. =20 if not what would be the challenges ahead to develop such script, I wish=20 to know the math behind such operation and want to develop in python. =20 Thanks for read and time, =20 regards Manoj =20 =20 =20 =20 --=_alternative 003BFF36C1257680_= Content-Type: text/html; charset="ISO-8859-1" Content-Transfer-Encoding: quoted-printable
Dear Manoj,

 MOE =  from CCG (http://www.chemcomp.com/) does have it.

Regards,

Dr. Andr=E1s P=E9ter Borosy
Scientific Modelling Expert

Fragrance Research
Givaudan Schweiz AG  -  Ueberlandstrasse 138  -  CH-8600  -  D=FCbendorf  -  Switzerland
T:+41-44-824 2164  -  F:+41-44-8242926    -  http:= //www.givaudan.com



"manoj kumar man= ojrudraraju*gmail.com" <owner-chemistry+*+ccl.net>
Sent by: owner-chemistry+andras.boro= sy=3D=3Dgivaudan.com+*+ccl.net

02.12.2009 05:45
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CCL: Tool or Software Module to retr= ieve unique molecules





Hi All,
 
Does anyone aware or has developed any tool to retrieve Unique molecules from a large compound databases.
 
if not what would be the challenges ahead to develop suc= h  script, I wish to know the math behind such operation and want to develop in python.
 
Thanks for read and time,
 
regards
Manoj
 
 
 
 
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