Hi, I have attached some hackish code making use of FMCS which shows some strange behaviour in the Python implementation of FMCS. When I run with
python mcs.py c++ 60 I get the expected result (16 atoms in the match) regardless of the timeout I set (last argument; I guess 1s is the smallest that can be done). The 'c++' triggers the C++ implementation. But with a large timeout, that is such that it won't get exceeded, and the Python implementation, e.g. python mcs.py python 120 I get a totally weird result with 27 atoms in the match (the example has 29 atoms)! If I set the timeout such that the search exceeds it (1 second works on my machine) the Python implementation too gives the correct result. Many thanks, Hannes.
rdkit_fmcs_bug.tar.gz
Description: application/gzip
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