From owner-chemistry@ccl.net Tue Mar 20 11:23:00 2007 From: "Geoffrey Hutchison grh25[]cornell.edu" To: CCL Subject: CCL: program to split sdf file Message-Id: <-33850-070320100704-4024-lojTyWBmB8MISMWxaLh6Ug]*[server.ccl.net> X-Original-From: Geoffrey Hutchison Content-Type: multipart/alternative; boundary=Apple-Mail-8-671393312 Date: Tue, 20 Mar 2007 10:06:45 -0400 Mime-Version: 1.0 (Apple Message framework v752.2) Sent to CCL by: Geoffrey Hutchison [grh25-x-cornell.edu] --Apple-Mail-8-671393312 Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=ISO-8859-1; delsp=yes; format=flowed Dear Dr. Ihlenfeldt, Alas, I think the poor submitter found out that there's more than one =20= way to split an SD file. > OpenBabel has been suggested for problem. There are several =20 > problems with that proposal: ... > OK, enough criticism, here is constructive help: No, no. Thanks very much! We appreciate any and all bug reports and =20 feedback -- as I mentioned in my previous message to the list, no one =20= had yet requested to use Open Babel to split files into chunks of X =20 molecules (where X > 1). That's pretty easy for us to add (or anyone, =20= since the code is open.) And we obviously didn't know about those particular snags with SD =20 files -- certainly testing and testing and testing is the best =20 approach. It's important to hold chemistry software to a high standard. So thanks to you, I filed your helpful suggestions and bug reports =20 into our public tracker. Please feel free to keep the critiques coming: http://sourceforge.net/projects/openbabel Cheers! -Geoff -- -Dr. Geoffrey Hutchison Cornell University, Department of Chemistry and Chemical Biology Abru=F1a Group http://abruna.chem.cornell.edu/ --Apple-Mail-8-671393312 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=ISO-8859-1 Dear Dr. Ihlenfeldt,
=

Alas, I think the poor submitter found out that = there's more than one way to split an SD file.=A0

OpenBabel has been = suggested for problem. There are several problems with that = proposal:
...
OK, enough = criticism, here is constructive = help:

No, no. Thanks very much! = We appreciate any and all bug reports and feedback -- as I mentioned in = my previous message to the list, no one had yet requested to use Open = Babel to split files into chunks of X molecules (where X > 1). That's = pretty easy for us to add (or anyone, since the code is = open.)

And we = obviously didn't know about those particular snags with SD files -- = certainly testing and testing and testing is the best approach. It's = important to hold chemistry software to a high standard.

So thanks to you, I filed = your helpful suggestions and bug reports into our public tracker. Please = feel free to keep the critiques coming:
http://sourceforge.net/= projects/openbabel

Cheers!
-Geoff

--
=
-Dr. Geoffrey Hutchison=A0 =A0 =A0 =A0 <grh25|cornell.edu>
=
Cornell University, Department of Chemistry and Chemical = Biology
Abru=F1a Group=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 http://abruna.chem.cornell.edu= /


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