Hi there everyone,
A high level question.
Can anyone highlight the main advantages/disadvantages of fragmenting
molecules using FragmentCatalog (Chap 1.9, RDKit documentation) vs
RDKit.Chem.Recap ?
Probably the fragmenting rules are different, but what are the use cases
for these two different methodologies?
I would like to "find common fragments" between molecules. How should I go
about the problem of a fragment in one molecule being a subtly different
from another in a second molecule (e.g. has an extra C) ?
-
Jean-Paul Ebejer
Early Stage Researcher
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