One other question about MCS, in addition to my previous one on hybridization:
In the RDKit documentation in the Maximum Common Substructure (MCS) section it
is mentioned that one can restrict mapping linear fragments on to rings using
two methods: ringMatchesRingOnly and completeRingsOnly.
It is an extremely useful method but is there a possibility to restrict
execution of this method by defining the size of the rings for which ring bonds
will match only ring bonds in a given molecule? But at the same time, for rings
of a certain size (let's say for rings that have below 8 atoms) the function is
still executed? I am trying to avoid the problem of not finding linear
fragments in the macrocycles structures. I want linear fragments to be matched
in macrocycles but not in rings of smaller ("regular") size, all within the
same molecule of course. Is there a way to do that?
Just as an illustration of the problem:
Is it possible to find ClCC=C fragment in CC(F)C1CC\C=C(C)\C(Cl)C2C=CC(
Br)CC2[C@H](C)[C@]2(O)OC3=C(C)C(=O)C(O)=C([C@@H]4O[C@H]1[C@H](C)[C@H](O)[C@H]4C)C3=C2
but at the same time avoid finding CC(Br)C=C in it, by using the
ringMatchesRingOnly and completeRingsOnly methods?
With current implementation of ringMatchesRingOnly and completeRingsOnly
methods they treat all the rings the same way, no matter the size.
If not, how would one do that?
Thanks a lot for your help!
Have a great weekend!
Best regards,
Janusz Petkowski
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