Whats the version of rcdk? Latest is 2.9.23 from CRAN and the example
below works fine
On Jun 19, 2010, at 3:50 PM, Egon Willighagen wrote:
> Rajarshi,
>
> I just up install R 2.11 (Ubuntu debs), and rcdk/fingerprint, but:
>
>> library("fingerprint")
>> library("rcdk")
> Loading required package: rJava
> Loading required package: rcdklibs
> Loading required package: png
> Loading required package: iterators
>> mol = parse.smiles("CCC")
>> get.fingerprint(mol)
> Error in get.fingerprint(mol) :
> Must supply an IAtomContainer or something coercable to it
>
> Am I doing something wrong?
>
> Egon
>
> --
> Post-doc @ Uppsala University
> Proteochemometrics / Bioclipse Group of Prof. Jarl Wikberg
> Homepage: http://egonw.github.com/
> Blog: http://chem-bla-ics.blogspot.com/
> PubList: http://www.citeulike.org/user/egonw/tag/papers
>
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----------------------------------------------------
Rajarshi Guha | NIH Chemical Genomics Center
http://www.rguha.net | http://ncgc.nih.gov
----------------------------------------------------
He who is in love with himself has at least this advantage -- he won't
encounter many rivals.
-- Georg Lichtenberg, "Aphorisms"
------------------------------------------------------------------------------
ThinkGeek and WIRED's GeekDad team up for the Ultimate
GeekDad Father's Day Giveaway. ONE MASSIVE PRIZE to the
lucky parental unit. See the prize list and enter to win:
http://p.sf.net/sfu/thinkgeek-promo
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