Hanson hans...@stolaf.edu
Sent: Wednesday, January 19, 2011 1:26 AM
To: osrot...@chemagic.com, jmol-users@lists.sourceforge.net
Subject: Re: [Jmol-users] PubChem SDF
yup, that's what I was thinking you might do. OK, I will implement that.
see http://chemapps.stolaf.edu/jmol/docs/examples-12
Just my 2 cents:
Evidently, a fair number of PubChem's sdf's have partial charge data.
I see aproblem here. The format shown in your example is not
according to SDF spec (I think it does not suppor partial charge,
only formal charge). They shouldbe using a different format, like
MOL2.
So
@lists.sourceforge.net
Subject: Re: [Jmol-users] PubChem SDF
Just my 2 cents:
Evidently, a fair number of PubChem's sdf's have partial charge data.
I see aproblem here. The format shown in your example is not
according to SDF spec (I think it does not suppor partial charge,
only formal charge
University Normal, IL 61790-4160
http://chemagic.org
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*From*: Angel Herráez angel.herr...@uah.es
*Sent*: Tuesday, January 18, 2011 5:18 AM
*To*: osrot...@chemagic.com, jmol-users@lists.sourceforge.net
*Subject*: Re: [Jmol-users] PubChem SDF
Just my 2 cents
Of course, Otis is so good at JavaScript, he could easily write a little
JavaScript parser for this;)
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-4160
http://chemagic.org
From: Robert Hanson hans...@stolaf.edu
Sent: Tuesday, January 18, 2011 6:55 PM
To: osrot...@chemagic.com, jmol-users@lists.sourceforge.net
Subject: Re: [Jmol-users] PubChem SDF
Of course, Otis is so good at JavaScript, he could
2011/1/18 Angel Herráez angel.herr...@uah.es:
Just my 2 cents:
Evidently, a fair number of PubChem's sdf's have partial charge data.
I see aproblem here. The format shown in your example is not
according to SDF spec (I think it does not suppor partial charge,
only formal charge).
How so?
yup, that's what I was thinking you might do. OK, I will implement that.
see http://chemapps.stolaf.edu/jmol/docs/examples-12/Jmol-12.zip
Robert M. Hanson
Professor of Chemistry
St. Olaf College
1520 St. Olaf Ave.
Northfield, MN 55057
http://www.stolaf.edu/people/hansonr
phone: 507-786-3107
Bob,
Evidently, a fair number of PubChem's sdf's have partial charge data. I
know that I can parse the data with JavaScript and apply the charge
results, including implied zeros, to the model with Jmol script, but I want
to make sure I'm not reinventing the wheel. I've pasted the data for
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