new find_mcs function for exclusion of hydrogens #110
Merged
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Currently, hydrogens are considered when looking for a common core with the
_find_mcs
function. This is not ideal, since sometimes common cores are found based on these hydrogens, where it is necessary to turn off more heavy atoms than necessary. Thanks to @jalhackl, we now have an advanced algorithm for finding the CCAn example is shown here for 2cpi -> 7cpi, with the old function on the lower part (ccor mit hdrogens) and the new algorithm on the upper part (ccor ohne hydrogens):
The main advantage of the new algorithm, is that some common cores might be bigger (containing more heavy atoms, we don't care about more hydrogens beeing in the dummy region) and that the error reduces drastically.
I excluded two tests (
test_proposed_mutation_terminal_dummy_real_atom_match()
andtest_find_connected_dummy_regions1()
) for the mutation 2CPI -> 7CPI, which do not make sens anymore, I suggest replacing them.Todo