It’s now an instance class - not sure why though as it was before I started
contributing. I think it’s to do with the timeout.
> UniversalIsomorphismTester.getOverlaps uit = new UniversalIsomorphismTester();
> uit.getOverlaps(...);
Also, ‘Pattern’ is for substructure/identity checking.
Just looking at this again, N([CH2])CC and [CH2]CN[CH2] are same heavy atoms
right? The different is one is from the query and one is from the target (i.e.
hydrogen counts from truncated part).
J
On 19 Feb 2014, at 14:48, Rajarshi Guha <gu...@mail.nih.gov> wrote:
> No I haven't tried with the UIT. How does that work in the latest CDK?
> UniversalIsomorphismTester.getOverlaps no longer exists (?)
>
>
> On Wed, Feb 19, 2014 at 9:36 AM, John May <john...@ebi.ac.uk> wrote:
> Do you get the correct answer with the UIT?
>
> The SMSD code hasn’t been maintained in a long time and I’ve seen quite a few
> bugs.
>
> J
>
> On 19 Feb 2014, at 14:06, Rajarshi Guha <gu...@mail.nih.gov> wrote:
>
>> Hi, I'm using the latest master and have a question about an MCS
>> calculation. Given the two molecules CCCNCC & CNCCS the MCS returned is
>> N([CH2])CC which is correct. But it could also have been [CH2]CN[CH2]
>>
>> The code to get the MCS is getMcsAsNewContainer in
>> https://github.com/rajarshi/cdkr/blob/master/rcdkjar/src/org/guha/rcdk/util/Misc.java
>>
>> Given that various permutations of the SMILES lead to the same MCS, I assume
>> there is some deterministic rule being used. is that correct?
>>
>> --
>> Rajarshi Guha | http://blog.rguha.net
>> NIH Center for Advancing Translational Science
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> Rajarshi Guha | http://blog.rguha.net
> NIH Center for Advancing Translational Science
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