Find the difference between two molecules
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@jenskristianmunk-14345
Last seen 5.2 years ago

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

bioconductor maximum common substructure fmcsR • 630 views
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