From owner-chemistry@ccl.net Sun Jun 26 10:58:00 2011 From: "Steffen Renner steffen.renner|gmail.com" To: CCL Subject: CCL: Help with Scaffold Hunter Message-Id: <-44975-110626005610-29892-cIJXanajna8XTEPZRTYTjQ,,server.ccl.net> X-Original-From: Steffen Renner Content-Type: multipart/alternative; boundary=000e0cd3275c6ef7a104a6964070 Date: Sun, 26 Jun 2011 06:56:03 +0200 MIME-Version: 1.0 Sent to CCL by: Steffen Renner [steffen.renner-#-gmail.com] --000e0cd3275c6ef7a104a6964070 Content-Type: text/plain; charset=ISO-8859-1 Dear Manoj, thank you very much for you interest in Scaffold Hunter. From the error it looks like a bug. Therefore ot would be best if you report the bug on the bug report page of the scaffold hunter's sourceforge page, including the input files and other settings, that led to the bug. http://sourceforge.net/tracker/?group_id=261360&atid=1157720 Best regards Steffen On Fri, Jun 24, 2011 at 12:44 PM, Manoj Rudraraju manojrudraraju**gmail.com wrote: > > Sent to CCL by: "Manoj Rudraraju" [manojrudraraju=-=gmail.com] > Dear CCL memebers, > > Does any one have experience with latest version of scaffold hunter. when > I run Scaffold Tree > Generator I see following messages from the log file. > > ================================ > MurckoScaffold c1ccc2c(c1)CC4NCCc3cccc2c34 > org.openscience.cdk.exception.CDKException: Exception while writing MDL > file: null > java.lang.NullPointerException > MurckoScaffold or Molecule could not be inserted into DB > java.lang.ClassCastException: java.lang.Integer cannot be cast to > java.lang.String > org.openscience.cdk.exception.CDKException: Exception while writing MDL > file: null > ================================ > > > I am ready to provide test files and other extra information. > > Thanks, > Manoj> > > --000e0cd3275c6ef7a104a6964070 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dear Manoj,

thank you very much for you interest in Scaffold Hunter.= From the error it looks like a bug.

Therefore ot would be best if = you report the bug on the bug report page of the scaffold hunter's sour= ceforge page, including the input files and other settings, that led to the= bug.

http://sourceforge.net/tracker/?group_id=3D261360&atid=3D11= 57720


Best regards
Steffen


On Fri, Jun 24, 2011 at 12:44 PM, Manoj Rudraraju manojrudraraju**<= a href=3D"http://gmail.com">gmail.com <owner-chemistry * ccl.net> wrot= e:

Sent to CCL by: "Manoj =A0Rudraraju" [manojrudraraju=3D-=3Dgmail.com]
Dear CCL memebers,

Does any one have =A0experience with latest version of scaffold hunter. whe= n I run Scaffold Tree
Generator I see following messages from the log file.

=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D
MurckoScaffold c1ccc2c(c1)CC4NCCc3cccc2c34
org.openscience.cdk.exception.CDKException: Exception while writing MDL fil= e: null
java.lang.NullPointerException
MurckoScaffold or Molecule could not be inserted into DB
java.lang.ClassCastException: java.lang.Integer cannot be cast to java.lang= .String
org.openscience.cdk.exception.CDKException: Exception while writing MDL fil= e: null
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D


I am ready to provide test files and other extra information.

Thanks,
Manoj



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--000e0cd3275c6ef7a104a6964070-- From owner-chemistry@ccl.net Sun Jun 26 11:33:00 2011 From: "Anand S Sundar anand.germany_+_gmail.com" To: CCL Subject: CCL: Scale factor for mPW1PW91 Message-Id: <-44976-110626070109-19989-RwfKvVQGXEpiuB5zSlYXlw*server.ccl.net> X-Original-From: "Anand S Sundar" Date: Sun, 26 Jun 2011 07:01:07 -0400 Sent to CCL by: "Anand S Sundar" [anand.germany(a)gmail.com] Dear Members, I am looking for the scaling factors for the zero point corrections available for the mPW1PW91 functional at 6-31G* level. Pointers to the recent references will be gladly accepted. Thanks in advance for devoting your precious time. Regards anand From owner-chemistry@ccl.net Sun Jun 26 15:48:00 2011 From: "Serdar Badoglu sbadoglu%%gazi.edu.tr" To: CCL Subject: CCL: band deconvolution analysis Message-Id: <-44977-110626154252-4661-bqt6tQbimxDN+2QR9EZrdg+*+server.ccl.net> X-Original-From: "Serdar Badoglu" Date: Sun, 26 Jun 2011 15:42:50 -0400 Sent to CCL by: "Serdar Badoglu" [sbadoglu,,gazi.edu.tr] Hi CCL'ers I need to learn about the basics of band deconvolution analysis (for IR). Also, I'm looking for a software (preferably free for academic use) which can carry out BDA calculations. Any suggestions? Regards.