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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