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
> ------------------------------------------------------------------------------
> Managing the Performance of Cloud-Based Applications
> Take advantage of what the Cloud has to offer - Avoid Common Pitfalls.
> Read the Whitepaper.
>
> http://pubads.g.doubleclick.net/gampad/clk?id=121054471&iu=/4140/ostg.clktrk_______________________________________________
> Cdk-user mailing list
> Cdk-user@lists.sourceforge.net
> https://lists.sourceforge.net/lists/listinfo/cdk-user
>
>
>
>
> ------------------------------------------------------------------------------
> Managing the Performance of Cloud-Based Applications
> Take advantage of what the Cloud has to offer - Avoid Common Pitfalls.
> Read the Whitepaper.
>
> http://pubads.g.doubleclick.net/gampad/clk?id=121054471&iu=/4140/ostg.clktrk
> _______________________________________________
> Cdk-user mailing list
> Cdk-user@lists.sourceforge.net
> https://lists.sourceforge.net/lists/listinfo/cdk-user
>
>
--
Rajarshi Guha | http://blog.rguha.net
NIH Center for Advancing Translational Science
------------------------------------------------------------------------------
Managing the Performance of Cloud-Based Applications
Take advantage of what the Cloud has to offer - Avoid Common Pitfalls.
Read the Whitepaper.
http://pubads.g.doubleclick.net/gampad/clk?id=121054471&iu=/4140/ostg.clktrk
_______________________________________________
Cdk-user mailing list
Cdk-user@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/cdk-user
