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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