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Principal Moment of Inertia
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Kareem

Joined: 03 Feb 2012
Posts: 9

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Link to postPosted: Thu Aug 02, 2012 4:57 pmPost subject: Principal Moment of Inertia Reply with quote

Has anyone writen or does anyone know where i can get an API to calculate the three principal moments of inertia for a library of molecules? 

 

Or can anyone tell me of a free program that can calculate these?

 

Thanks

Gabor
ChemAxon personnel
Joined: 29 May 2005
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Link to postPosted: Mon Aug 06, 2012 2:49 pmPost subject: Reply with quote

Dear Kareem,

 

Currently such calculation is not part of our public API. We are considering making it public; could you please write about your application?

 

regards,

Gabor

Kareem

Joined: 03 Feb 2012
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Link to postPosted: Tue Aug 07, 2012 1:12 pmPost subject: Reply with quote

Currently i would like to be able to take batch files of 3d molecules and determine the principal moment of inertia.

 

As there are many papers that disucuss using PMI to look at the structural smilarities and differernces of libraries of compounds (dx.doi.org/10.1021/ci025599w).

 

When looking at the 3d coordinates of an individual compound the PMI is not difficult to figure out. and i know the CDK has some tools to be able to do this as well however my programing skills are sub-par at best and i would like to be able to do this for thousands of molecules at a time

 

-Kareem

Chris

Joined: 01 Dec 2007
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Link to postPosted: Tue May 14, 2013 8:54 amPost subject: PMI Reply with quote

Did anything come of this?

 

Chris

Zsolt
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Joined: 11 Jan 2006
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Link to postPosted: Fri May 17, 2013 9:39 amPost subject: Reply with quote

No, not yet.

Joel

Joined: 24 Oct 2012
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Link to postPosted: Fri Mar 25, 2016 9:05 pmPost subject: PMI Reply with quote

Seriously, has this been updated?  It would seem like something ChemAxon would make available. Has anyone figured out an easy way to do this?

Daniel
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Joined: 22 Jan 2012
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Link to postPosted: Tue Mar 29, 2016 1:22 pmPost subject: Reply with quote

Hi,

Well, so far we haven't come up with a solution, so we can't provide any method to calculate the PMI. We don't plan to implement such a solution now. However, you can implement a solution using our basic API functions (atomic mass, and atomic coordinates).

Daniel

Chris

Joined: 01 Dec 2007
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Link to postPosted: Fri Apr 01, 2016 7:56 amPost subject: Reply with quote

"However, you can implement a solution using our basic API functions (atomic mass, and atomic coordinates)."

 

I suspect that this is beyond the capabilities of most of your users.

Daniel
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Link to postPosted: Fri Apr 01, 2016 9:53 amPost subject: Reply with quote

Hi All, 

drc_007 wrote:

"However, you can implement a solution using our basic API functions (atomic mass, and atomic coordinates)."

 

I suspect that this is beyond the capabilities of most of your users.

Yes, that's true. We can't expect our users to be able to do complex programming. However, our priorities currently don't allow us to start the PMI development. All I can do now is that I put it in our project backlog so when we have more time we will do it. 

Thank you, 

Daniel

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