Re: [Cdk-devel] serious SMARTS bug fix

[Egon W. <ego...@gm...>]

On Fri, Mar 13, 2009 at 9:42 PM, Egon Willighagen
<ego...@gm...> wrote:
> On Fri, Mar 13, 2009 at 9:23 PM, Rajarshi Guha <rg...@in...> wrote:
>> I've fixed this and this should be merged into trunk quickly. You can
>> pull the changes by doing against
>>
>> git pull git://rguha.ath.cx/cdk smartsAtNumBug
>
> Applied to the cdk-1.2.x branch. Trunk will follow upon the next synch.

Rajarshi, I just wondered that the patch might be affected by a
NullPointerException...

I noticed earlier today that a if clause resulting in 'null ==' throws a NPE...

Your patch can result in 'null ==' when the atom against which the
match is done does not have a recognized symol...

That is, please write a unit test where you match [#6] against a
IMolecule with an IPseudoAtom... I think it will cause the NPE ...
(need to get some sleep now, otherwise I'll do it tomorrow)

Egon

-- 
Post-doc @ Uppsala University
http://chem-bla-ics.blogspot.com/