Hi Uli,
For computing the maximum common substructure there is
UniversalIsomorphismTester or Small Molecule Subgraph Detector SMSD (in
cdk-legacy). There is a newer version of SMSD in a separate repo (
https://github.com/asad/SMSD) which was a rewrite, we were going to
integrate this in but there
Hi,
I am looking for a method to find the maximum common subgraph of two
IAtomContainer. For each solution, I would like to get the mappings of
matched atoms for both input structures.
The UniversalIsomorphismTester looked like an obvious choice. There is a
method to find the maximum common subgr
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