Hey,
Thanks for replying, you have been very helpful, however Java gave me this
error when I tried to run your modification:
Exception in thread "main" java.lang.ClassCastException:
org.openscience.cdk.Atom cannot be cast to java.lang.String
at ReactionBalancer.removeZeroEntries(ReactionBalancer.java:430)
at ReactionBalancer.makeDiffHashtable(ReactionBalancer.java:187)
at ReactionBalancer.balance(ReactionBalancer.java:140)
at Tester.main(Tester.java:81)
on line 430, and at 263 specifically... I tried casting them as Objects and
as Atoms, but then it only gave the answer "false" when I did it on known
equations.
thanks, I feel we are on the verge of solving this. :)
gilleain torrance wrote:
>
> Hi,
>
> I know very little about the reaction code in the cdk, but I've made
> some small changes to the ReactionBalancer class you posted:
>
> http://gist.github.com/466912
>
> which also now needs this class:
>
> http://gist.github.com/466913
>
> to replace the old cdk.math.PermutationGenerator class (there is an
> AtomContainerPermutor class, but that isn't suitable for permuting a
> Double[]).
>
> Now, it might be that the functionality of the ReactionBalancer has
> been moved, but this should work ... although I only know that it
> compiles, not that it works :)
>
> gilleain
>
> On Wed, Jul 7, 2010 at 3:24 PM, wateriestfire <[email protected]>
> wrote:
>>
>> Here is the original source code for ReactionBalancer.java, it is
>> incompatible with the newest version of the CDK, I don't know if it
>> helps, I
>> have tried converting it myself to work with the newest versions, but I
>> haven't been able to get it right.
>>
>> Thanks again!
>> http://old.nabble.com/file/p29096830/ReactionBalancer.java
>> ReactionBalancer.java
>>
>>
>> wateriestfire wrote:
>>>
>>> ReactionBalancer used to be a class in the CDK, and what it did was
>>> check
>>> to see if a reaction could be balanced, It was then removed... Now I
>>> have
>>> a list of reactions, and while I am parsing them, I need to know if they
>>> can be balanced, or to actually balance them would be nice too.
>>>
>>> Is there a class in the CDK that can do this?
>>>
>>> Thanks,
>>>
>>>
>>>
>>
>> --
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>>
>>
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