Hi all,
Recently started using RDKit and I am quite happy with all the functions it
provides. Thanks for contributing to the development of such a great tool.
I have two distinct sets of compounds, one active and another is inactive,
and I am trying to get a list of fragments (branched, unbranched, cyclic,
acyclic) represented as SMARTS, that can help distinguish elements from
those two sets.
1) First, given a compound x, is there a method that could return all the
possible fragments from (lets ay from a min length to a max length) *as
SMARTS *?
2) Is there a function that takes a set of compounds and returns a list of
patterns with their distribution across the set?
2) Cold you suggest a good method to approach this problem I presented
earlier using RDKit?
Thank you for your consideration.
Regards,
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