From owner-chemistry@ccl.net Mon Apr 25 12:56:00 2011 From: "Jason D Acchioli jdacchio/./gmail.com" To: CCL Subject: CCL: gabedit Message-Id: <-44460-110425125444-13126-W0q2WdzHLyJvxnhzMYTRRA-*-server.ccl.net> X-Original-From: "Jason D'Acchioli" Content-type: multipart/alternative; boundary="B_3386577274_396835" Date: Mon, 25 Apr 2011 11:54:31 -0500 Mime-version: 1.0 Sent to CCL by: "Jason D'Acchioli" [jdacchio^-^gmail.com] > This message is in MIME format. Since your mail reader does not understand this format, some or all of this message may not be legible. --B_3386577274_396835 Content-type: text/plain; charset="US-ASCII" Content-transfer-encoding: 7bit Hi all, Does anyone happen to have a compiled copy (perhaps a dmg?) of gabedit for Snow Leopard? I've tried to compile this, but have had no luck; I keep getting a "segmentation fault" when I try to execute. I've checked logs, etc., but can't pinpoint an error. I've followed the instructions on the gabedit site, and have been in contact with the maintainer, but we're still scratching our heads. Be well, Jason ******************************************* Jason D'Acchioli Assistant Professor of Chemistry University of Wisconsin-Stevens Point 2001 Fourth Avenue Stevens Point, WI 54481 http://chemdac.uwsp.edu --B_3386577274_396835 Content-type: text/html; charset="US-ASCII" Content-transfer-encoding: quoted-printable
Hi all,

Does anyone happen to have a compiled copy (perhaps a dmg?) of gabedit for= Snow Leopard? I've tried to compile this, but have had no luck; I keep gett= ing a "segmentation fault" when I try to execute. I've checked logs, etc., b= ut can't pinpoint an error.  I've followed the instructions on the gabe= dit site, and have been in contact with the maintainer, but we're still scra= tching our heads. 

Be well,

Jason

*************************= ******************
Jason D'Acchioli
=
University of Wis= consin-Stevens Point
2001 Fourth Avenue
=
Stevens Point, WI 54481
http://chemdac.uwsp= .edu
--B_3386577274_396835-- From owner-chemistry@ccl.net Mon Apr 25 15:00:00 2011 From: "Soren Eustis soreneustis:+:gmail.com" To: CCL Subject: CCL: gabedit Message-Id: <-44461-110425145845-5751-yF4m9TLwGTVxRbUYOvFdsw[]server.ccl.net> X-Original-From: Soren Eustis Content-type: multipart/alternative; boundary="B_3386609913_323496" Date: Mon, 25 Apr 2011 20:58:31 +0200 Mime-version: 1.0 Sent to CCL by: Soren Eustis [soreneustis!=!gmail.com] > This message is in MIME format. Since your mail reader does not understand this format, some or all of this message may not be legible. --B_3386609913_323496 Content-type: text/plain; charset="ISO-8859-1" Content-transfer-encoding: quoted-printable Jason, I have a compiled version for SnowLeopard, but I am not sure if it will work to just send you the binary as it is reliant on X11. I do remember a number of issues with the compile that were due to restrictions in the directory structure. I ended up having to run the compile as a superuser. I will send you my .app and the config files as a tarball (offline). Regards, Soren Soren N. Eustis, Ph.D. ETH =AD Z=FCrich Environmental Organic Chemistry Group Institute for Biogeochemistry and Pollutant Dynamics Universitatstrasse 16 CHN F33 8092 Z=FCrich SWITZERLAND +41 44 632 93 48 (office) +41 44 632 14 38 (fax) soren%env.ethz.ch > From: "Jason D Acchioli jdacchio/./gmail.com" Reply-To: Ccl Date: Mon, 25 Apr 2011 11:54:31 -0500 To: Soren Eustis Subject: CCL: gabedit Hi all, Does anyone happen to have a compiled copy (perhaps a dmg?) of gabedit for Snow Leopard? I've tried to compile this, but have had no luck; I keep getting a "segmentation fault" when I try to execute. I've checked logs, etc., but can't pinpoint an error. I've followed the instructions on the gabedit site, and have been in contact with the maintainer, but we're still scratching our heads. Be well, Jason ******************************************* Jason D'Acchioli Assistant Professor of Chemistry University of Wisconsin-Stevens Point 2001 Fourth Avenue Stevens Point, WI 54481 http://chemdac.uwsp.edu --B_3386609913_323496 Content-type: text/html; charset="ISO-8859-1" Content-transfer-encoding: quoted-printable
Jason,
   I have a compiled version for SnowLeopard, but I a= m not sure if it will work to just send you the binary as it is reliant on X= 11.  I do remember a number of issues with the compile that were due to= restrictions in the directory structure.  I ended up having to run the= compile as a superuser.  

  I will = send you my .app and the config files as a tarball (offline).

=
Regards,

Soren

=


=
Soren N. Eusti= s, Ph.D.
ETH – Z=FCrich
Environmental Organic Chemistry Group
Institute for Biogeochemistry and Pollutant Dynamics
Universitatstrasse 16
CHN F33
8092 Z=FCrich
= SWITZERLAND

+41 44 632 93 48 (office)
+41 44 632 14 38 (fax)

soren%env.ethz.ch=

From: "Jason D Acchioli jdacchio/./gmail.com" <owner-chemistry%ccl.net>
Reply-To: Ccl <chemistry%ccl.net>
Date: M= on, 25 Apr 2011 11:54:31 -0500
To: = Soren Eustis <soreneustis%gmail.c= om>
Subject: CCL: gabedit

Hi all,

Does anyone happen to have a compiled copy (perhaps a dmg?) of gabe= dit for Snow Leopard? I've tried to compile this, but have had no luck; I ke= ep getting a "segmentation fault" when I try to execute. I've checked logs, = etc., but can't pinpoint an error.  I've followed the instructions on t= he gabedit site, and have been in contact with the maintainer, but we're sti= ll scratching our heads. 

Be well,
<= br>
Jason

******************= *************************
Jason D'Acchioli
=
Assistant Professor of Chemistry
University= of Wisconsin-Stevens Point
2001 Fourth Avenue= Stevens Point, WI 54481
http://chemdac.uwsp.edu
=
--B_3386609913_323496-- From owner-chemistry@ccl.net Mon Apr 25 16:30:01 2011 From: "Jason D Acchioli jdacchio=-=gmail.com" To: CCL Subject: CCL: gabedit Message-Id: <-44462-110425162913-11014-5s0h/w8IAthsSxOVBjp/GQ/a\server.ccl.net> X-Original-From: "Jason D'Acchioli" Content-type: multipart/alternative; boundary="B_3386590145_1129670" Date: Mon, 25 Apr 2011 15:29:02 -0500 Mime-version: 1.0 Sent to CCL by: "Jason D'Acchioli" [jdacchio]~[gmail.com] > This message is in MIME format. Since your mail reader does not understand this format, some or all of this message may not be legible. --B_3386590145_1129670 Content-type: text/plain; charset="ISO-8859-1" Content-transfer-encoding: quoted-printable Hi Soren, Many thanks. I'll let you know how it goes. Jason ******************************************* Jason D'Acchioli Assistant Professor of Chemistry University of Wisconsin-Stevens Point 2001 Fourth Avenue Stevens Point, WI 54481 http://chemdac.uwsp.edu > From: "Soren Eustis soreneustis:+:gmail.com" Reply-To: CCL Subscribers Date: Mon, 25 Apr 2011 20:58:31 +0200 To: Jason D'Acchioli Subject: CCL: gabedit Jason, I have a compiled version for SnowLeopard, but I am not sure if it will work to just send you the binary as it is reliant on X11. I do remember a number of issues with the compile that were due to restrictions in the directory structure. I ended up having to run the compile as a superuser. I will send you my .app and the config files as a tarball (offline). Regards, Soren Soren N. Eustis, Ph.D. ETH =AD Z=FCrich Environmental Organic Chemistry Group Institute for Biogeochemistry and Pollutant Dynamics Universitatstrasse 16 CHN F33 8092 Z=FCrich SWITZERLAND +41 44 632 93 48 (office) +41 44 632 14 38 (fax) soren]=3D[env.ethz.ch > From: "Jason D Acchioli jdacchio/./gmail.com" Reply-To: Ccl Date: Mon, 25 Apr 2011 11:54:31 -0500 To: Soren Eustis Subject: CCL: gabedit Hi all, Does anyone happen to have a compiled copy (perhaps a dmg?) of gabedit for Snow Leopard? I've tried to compile this, but have had no luck; I keep getting a "segmentation fault" when I try to execute. I've checked logs, etc., but can't pinpoint an error. I've followed the instructions on the gabedit site, and have been in contact with the maintainer, but we're still scratching our heads. Be well, Jason ******************************************* Jason D'Acchioli Assistant Professor of Chemistry University of Wisconsin-Stevens Point 2001 Fourth Avenue Stevens Point, WI 54481 http://chemdac.uwsp.edu --B_3386590145_1129670 Content-type: text/html; charset="ISO-8859-1" Content-transfer-encoding: quoted-printable
Hi Soren,
<= div>
Many thanks. I'll let you know how it goes. 

Jason

*****************************= **************
Jason D'Acchioli
A= ssistant Professor of Chemistry
University of Wiscons= in-Stevens Point
2001 Fourth Avenue
Stevens Point, WI 54481
http://chemdac.uwsp.edu=

From: "Soren Eustis soreneustis:+:gmail.com" <<= a href=3D"mailto:owner-chemistry%a%ccl.net">owner-chemistry%a%ccl.net>
<= span style=3D"font-weight:bold">Reply-To: CCL Subscribers <chemistry%a%ccl.net>
Date: Mon, 25 Apr 2011 20:58:31 +0200
To: Jason D'Acchioli <jdacchio%a%gmail.com>
Subject= : CCL: gabedit

Jason,

   I have a compiled v= ersion for SnowLeopard, but I am not sure if it will work to just send you t= he binary as it is reliant on X11.  I do remember a number of issues wi= th the compile that were due to restrictions in the directory structure. &nb= sp;I ended up having to run the compile as a superuser.  
  I will send you my .app and the config files as a ta= rball (offline).

Regards,

= Soren



Soren N. Eustis, Ph.D.
ETH – Z=FCrich
Environmental Organic Chemistry Group
Institute for Biogeochemistry and Pollutant Dynamics
Universitatstrasse 16
CHN F33
8092 Z=FCrich
= SWITZERLAND

+41 44 632 93 48 (office)
+41 44 632 14 38 (fax)

soren]=3D[env.eth= z.ch

From: "Jason D Acchioli jdacchio/./gmail.com" <owner-chemistry]=3D[ccl.net>
Reply-To: Ccl <chemistry]=3D[ccl.net>
Dat= e: Mon, 25 Apr 2011 11:54:31 -0500
To: Soren Eustis <soren= eustis]=3D[gmail.com>
Subject: CCL: gabedit

Hi all,

Does anyone happen to have a compiled copy (perhaps= a dmg?) of gabedit for Snow Leopard? I've tried to compile this, but have h= ad no luck; I keep getting a "segmentation fault" when I try to execute. I'v= e checked logs, etc., but can't pinpoint an error.  I've followed the i= nstructions on the gabedit site, and have been in contact with the maintaine= r, but we're still scratching our heads. 

Be w= ell,

Jason

**= *****************************************
Jason D'Acchio= li
Assistant Professor of Chemistry
University of Wisconsin-Stevens Point
2001 Four= th Avenue
Stevens Point, WI 54481
http://chemdac.uwsp.edu<= br>
--B_3386590145_1129670-- From owner-chemistry@ccl.net Mon Apr 25 17:05:00 2011 From: "Donald Keidel dkeidel~!~emolecules.com" To: CCL Subject: CCL: Tautomer test set of structures Message-Id: <-44463-110425165914-28095-jF1rObL6Ij9ABn/JpjzIMA_._server.ccl.net> X-Original-From: "Donald Keidel" Date: Mon, 25 Apr 2011 16:59:12 -0400 Sent to CCL by: "Donald Keidel" [dkeidel]~[emolecules.com] Hi CCL, I am looking for a test set of tautomeric structures preferably in SMILES or SDF format (but any format is fine) that is a sample of simple tautomeric forms as well as more exotic examples. I would like to use this test set to test a tautomer detection algorithm I am developing. I have searched the web to find such a test set with no luck. Thank you. Don