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New group contribution plugin for Celcius melting point

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Andrew Lang

New group contribution plugin for Celcius melting point

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

Andrew SID Lang

Professor of Mathematics

GC1E08

Oral Roberts University

Tulsa, OK

74171

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mpC.txt (4K) Download Attachment

Rajarshi Guha-4

Re: New group contribution plugin for Celcius melting point

>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:

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

Andrew SID Lang
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/
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OpenBabel-discuss mailing list
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--
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
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Andrew Lang

Re: New group contribution plugin for Celcius melting point

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:

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

Andrew SID Lang
Professor of Mathematics
GC1E08
Oral Roberts University
Tulsa, OK
74171

_______________________________________________
OpenBabel-discuss mailing list
[hidden email]
https://lists.sourceforge.net/lists/listinfo/openbabel-discuss

--
Rajarshi Guha | http://blog.rguha.net
NIH Center for Advancing Translational Science