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Question: Find the difference between two molecules
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gravatar for jens.kristian.munk
10 days ago by
jens.kristian.munk0 wrote:

Hello,

I have ChemmineR and fmcsR telling me what the maximum common substructure between two molecules (MCS) is. Works very well. But how do I get information about what difference(s) have been detected between the molecules? I'm looking for a function similar to "DeleteSubstructs" in the Python package rdkit...

Any ideas are welcome. Thank you in advance.

/Jens

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