On 5/3/07, Thorsten Meinl <[EMAIL PROTECTED]> wrote:
Hi,
I want to compute the MCSS for two molecules but I didn't find out, how
to do it with CDK. As far as I understood, I need to build an RGraph
with the UniversalIsomorphismTester and then make a query on the RGraph.
But how should the query with the BitSets look like? Does anyone have an
idea?
Take a look at
http://cheminfo.informatics.indiana.edu/~rguha/code/java/#mcss
The code may not run out of the box (due to updates to file I/O) but the
MCSS code should still be relevant
--
Rajarshi Guha
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