[Rdkit-discuss] fmcs/python bug?

2016-01-22 Thread Hannes Loeffler
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

Re: [Rdkit-discuss] fmcs/python bug?

2016-01-22 Thread Greg Landrum
Hi Hannes, This is an interesting one. First a general point: the python MCS code isn't really actively supported any more. The C++ code should be used instead. Having said that: in this case, I think what the Python code is doing, though counterintuitive, is technically correct. Using a