[Cdk-devel] changes to cdk-fingerprinter

[Rajarshi G. <rx...@ps...>]

Hi,
  I was trying out cdk-fingerprinter and it failed whenever I fed it a
HIN file or an XYZ file saying that the read function would only take
ChemFile objects. Looking through the code for the format readers I see
that this the exception  thrown. Since I based the HIN reading code of
the XYZ reading code I assume that it is OK to throw an exception if the
function recives something other than a ChemFile object.

As a result I've edited applications/Fingerprinter.java so that it
passes a ChemFile object to the read function. In addition I modified it
to process multiple molecules if present in a given file.

What is the protocol for these types of changes (i.e., changes to
someone elses code)? Do I go ahead and directly submit it to CVS? Or
should I send it to somebody for review? Or do I send patches?

Thanks,

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Rajarshi Guha <rx...@ps...> <http://jijo.cjb.net>
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