From: Egon W. <e.w...@sc...> - 2005-12-15 10:57:49
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Hi all, I thought it would be interesting to make a list of CDK subprojects going around, and add some name(s) to that project of who you might want to contact if you want to learn more about the project. This should be put online, but because of the nature of it, I would prefer a wiki for this. * Library projects: . cdk.interfaces refactoring - Egon . debug data classes - Egon . QSAR ontology/class refactoring - Rajarshi, Egon . CML/Jumbo5 refactoring - Tobias, Egon . Compilable/Runable with opensource java tools - Egon * QA projects: . Validating QSAR descriptors (QA-050501-0001)- Matteo, Christian, Egon . JavaDoc checking - Egon * Application projects: . JChemPaint - Stefan . CDK Bioclipse plugin - Egon . CDK-Taverna - Egon, Juergen, Thomas . Exploring Polymer support - Nina . PDB support - Martin, Ola, Egon . Jmol integration - Egon . CDK-Octet bridge - Rich . NMR prediction - Stefan Some are long term, some are at drift, some are rather active, and some are missing (please fill in gaps!). Egon -- Egon Willighagen http://chem-bla-ics.blogspot.com/ |
From: Rajarshi G. <rx...@ps...> - 2005-12-15 14:53:19
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On Thu, 2005-12-15 at 11:57 +0100, Egon Willighagen wrote: > * QA projects: > > . Validating QSAR descriptors (QA-050501-0001)- Matteo, Christian, Egon It appears I've been a bit sloppy in handling the QA stuff (since I had said I would oversee it) :( What are you validating against? > * Application projects: > > . JChemPaint - Stefan > . CDK Bioclipse plugin - Egon > . CDK-Taverna - Egon, Juergen, Thomas > . Exploring Polymer support - Nina > . PDB support - Martin, Ola, Egon > . Jmol integration - Egon > . CDK-Octet bridge - Rich > . NMR prediction - Stefan Descriptor application - Rajarshi ------------------------------------------------------------------- Rajarshi Guha <rx...@ps...> <http://jijo.cjb.net> GPG Fingerprint: 0CCA 8EE2 2EEB 25E2 AB04 06F7 1BB9 E634 9B87 56EE ------------------------------------------------------------------- The Heineken Uncertainty Principle: You can never be sure how many beers you had last night. |
From: <ten...@gm...> - 2005-12-16 07:10:55
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hi, I have validated the CDK XlogP descriptor against the program XlogP and MOE , looks fine, article for next CDKNews is written. Uli wanted to validate the TPSA descriptor, I dont know if he could do something. Otherwise I will also do this, I will need this descriptor and I can compare it to the Pipeline Pilot one (still no Java running in PipelinePilot because one needs therefore a server version which I will get next year (2 weeks)). best regards Christian > --- Ursprüngliche Nachricht --- > Von: Rajarshi Guha <rx...@ps...> > An: e.w...@sc... > Kopie: cdk...@li..., cdk...@li... > Betreff: Re: [Cdk-user] CDK subprojects > Datum: Thu, 15 Dec 2005 09:53:34 -0500 > > On Thu, 2005-12-15 at 11:57 +0100, Egon Willighagen wrote: > > > > * QA projects: > > > > . Validating QSAR descriptors (QA-050501-0001)- Matteo, Christian, Egon > > It appears I've been a bit sloppy in handling the QA stuff (since I had > said I would oversee it) :( > > What are you validating against? > > > > * Application projects: > > > > . JChemPaint - Stefan > > . CDK Bioclipse plugin - Egon > > . CDK-Taverna - Egon, Juergen, Thomas > > . Exploring Polymer support - Nina > > . PDB support - Martin, Ola, Egon > > . Jmol integration - Egon > > . CDK-Octet bridge - Rich > > . NMR prediction - Stefan > > Descriptor application - Rajarshi > > ------------------------------------------------------------------- > Rajarshi Guha <rx...@ps...> <http://jijo.cjb.net> > GPG Fingerprint: 0CCA 8EE2 2EEB 25E2 AB04 06F7 1BB9 E634 9B87 56EE > ------------------------------------------------------------------- > The Heineken Uncertainty Principle: > You can never be sure how many beers you had last night. > > > > > ------------------------------------------------------- > This SF.net email is sponsored by: Splunk Inc. Do you grep through log > files > for problems? Stop! Download the new AJAX search engine that makes > searching your log files as easy as surfing the web. DOWNLOAD SPLUNK! > http://ads.osdn.com/?ad_id=7637&alloc_id=16865&op=click > _______________________________________________ > Cdk-user mailing list > Cdk...@li... > https://lists.sourceforge.net/lists/listinfo/cdk-user > -- Lust, ein paar Euro nebenbei zu verdienen? Ohne Kosten, ohne Risiko! Satte Provisionen für GMX Partner: http://www.gmx.net/de/go/partner |
From: Uli F. <u.f...@ch...> - 2005-12-16 14:00:07
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Hi, I already did some work on TPSA validation. I will definitely finish this beginning of next year. Uli ten...@gm... wrote: > hi, > I have validated the CDK XlogP descriptor against the program XlogP and MOE > , looks fine, article for next CDKNews is written. Uli wanted to validate > the TPSA descriptor, I dont know if he could do something. Otherwise I will > also do this, I will need this descriptor and I can compare it to the > Pipeline Pilot one (still no Java running in PipelinePilot because one needs > therefore a server version which I will get next year (2 weeks)). > > best regards > Christian > > >>--- Ursprüngliche Nachricht --- >>Von: Rajarshi Guha <rx...@ps...> >>An: e.w...@sc... >>Kopie: cdk...@li..., cdk...@li... >>Betreff: Re: [Cdk-user] CDK subprojects >>Datum: Thu, 15 Dec 2005 09:53:34 -0500 >> >>On Thu, 2005-12-15 at 11:57 +0100, Egon Willighagen wrote: >> >> >> >>>* QA projects: >>> >>>. Validating QSAR descriptors (QA-050501-0001)- Matteo, Christian, Egon >> >>It appears I've been a bit sloppy in handling the QA stuff (since I had >>said I would oversee it) :( >> >>What are you validating against? >> >> >> >>>* Application projects: >>> >>>. JChemPaint - Stefan >>>. CDK Bioclipse plugin - Egon >>>. CDK-Taverna - Egon, Juergen, Thomas >>>. Exploring Polymer support - Nina >>>. PDB support - Martin, Ola, Egon >>>. Jmol integration - Egon >>>. CDK-Octet bridge - Rich >>>. NMR prediction - Stefan >> >>Descriptor application - Rajarshi >> >>------------------------------------------------------------------- >>Rajarshi Guha <rx...@ps...> <http://jijo.cjb.net> >>GPG Fingerprint: 0CCA 8EE2 2EEB 25E2 AB04 06F7 1BB9 E634 9B87 56EE >>------------------------------------------------------------------- >>The Heineken Uncertainty Principle: >>You can never be sure how many beers you had last night. >> >> >> >> >>------------------------------------------------------- >>This SF.net email is sponsored by: Splunk Inc. Do you grep through log >>files >>for problems? Stop! Download the new AJAX search engine that makes >>searching your log files as easy as surfing the web. DOWNLOAD SPLUNK! >>http://ads.osdn.com/?ad_id=7637&alloc_id=16865&op=click >>_______________________________________________ >>Cdk-user mailing list >>Cdk...@li... >>https://lists.sourceforge.net/lists/listinfo/cdk-user >> > > |
From: Rajarshi G. <rx...@ps...> - 2005-12-16 15:29:47
|
On Fri, 2005-12-16 at 08:10 +0100, ten...@gm... wrote: > hi, > I have validated the CDK XlogP descriptor against the program XlogP and MOE > , looks fine, article for next CDKNews is written. Uli wanted to validate > the TPSA descriptor, I dont know if he could do something. Otherwise I will > also do this, I will need this descriptor and I can compare it to the > Pipeline Pilot one (still no Java running in PipelinePilot because one needs > therefore a server version which I will get next year (2 weeks)). I have validated the moment of inertia and gravitational index descriptors against ADAPT. Would it be OK to just send you the table of results (RMSE, and RMSE normalized by range) or should I write a seperate article? Also for the SA validation I'm thinking that a seperate article would be good. Comments? ------------------------------------------------------------------- Rajarshi Guha <rx...@ps...> <http://jijo.cjb.net> GPG Fingerprint: 0CCA 8EE2 2EEB 25E2 AB04 06F7 1BB9 E634 9B87 56EE ------------------------------------------------------------------- All power corrupts, but we need electricity. |