Hi Guys:
Following Noel's post: http://baoilleach.blogspot.com/2012/03/it-all-adds-up-to-new-descriptor.html I've developed a melting point model that can be used in OpenBabel - test-set R2: 0.67, AAE: 43.6, and RMSE: 58.1 - see attached for plugin file. Details can be found here: http://onschallenge.wikispaces.com/MeltingPointModel011 Thanks, Andy Professor of Mathematics GC1E08 Oral Roberts University Tulsa, OK 74171 ------------------------------------------------------------------------------ Live Security Virtual Conference Exclusive live event will cover all the ways today's security and threat landscape has changed and how IT managers can respond. Discussions will include endpoint security, mobile security and the latest in malware threats. http://www.accelacomm.com/jaw/sfrnl04242012/114/50122263/ _______________________________________________ OpenBabel-discuss mailing list [hidden email] https://lists.sourceforge.net/lists/listinfo/openbabel-discuss |
>From the wiki page, your model has a number of non-significant features. Have you considered dropping those?
On Fri, Jul 6, 2012 at 10:05 AM, Andrew Lang <[hidden email]> wrote:
Rajarshi Guha | http://blog.rguha.net NIH Center for Advancing Translational Science ------------------------------------------------------------------------------ Live Security Virtual Conference Exclusive live event will cover all the ways today's security and threat landscape has changed and how IT managers can respond. Discussions will include endpoint security, mobile security and the latest in malware threats. http://www.accelacomm.com/jaw/sfrnl04242012/114/50122263/ _______________________________________________ OpenBabel-discuss mailing list [hidden email] https://lists.sourceforge.net/lists/listinfo/openbabel-discuss |
Thanks Rajarshi. I have updated the wiki page:
http://onschallenge.wikispaces.com/MeltingPointModel011
The fragments with coefficients can be found here: http://onschallenge.wikispaces.com/file/view/mpC.txt From the wiki page, your model has a number of non-significant features. Have you considered dropping those? On Fri, Jul 6, 2012 at 10:05 AM, Andrew Lang <[hidden email]> wrote:
Rajarshi Guha | http://blog.rguha.net NIH Center for Advancing Translational Science ------------------------------------------------------------------------------ Live Security Virtual Conference Exclusive live event will cover all the ways today's security and threat landscape has changed and how IT managers can respond. Discussions will include endpoint security, mobile security and the latest in malware threats. http://www.accelacomm.com/jaw/sfrnl04242012/114/50122263/ _______________________________________________ OpenBabel-discuss mailing list [hidden email] https://lists.sourceforge.net/lists/listinfo/openbabel-discuss |
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