On Sep 10, 2007, at 8:32 AM, Robert Stones wrote:
> Can all the descriptors from:
>
> http://cheminfo.informatics.indiana.edu/~rguha/adapt/desccode.html
>
> be calculated using CDK ?
All except
hbmix, chg, hleh, datom, dmgeo (which is generally deprecated
anyway), shadow, dsym, geowind
Some of the above (chg, hleh) etc, require the output from a MOPAC
run, so they won't be calculated by the CDK. Others, I'm not sure of
the utility, so are on a lower priority.
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Rajarshi Guha <[EMAIL PROTECTED]>
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