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New group contribution plugin for Celcius melting point

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New group contribution plugin for Celcius melting point

Andrew Lang
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.


Thanks,

Andy

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


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mpC.txt (4K) Download Attachment
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Re: New group contribution plugin for Celcius melting point

Rajarshi Guha-4
>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.


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


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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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Re: New group contribution plugin for Celcius melting point

Andrew Lang
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.


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


------------------------------------------------------------------------------
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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