molbloom 0.0.2

Purchaseable SMILES filter

molbloom

Can I buy this molecule? Returns results in about 500 ns and consumes about 2 GB of memory.

from molbloom import buy
buy('CCCO')
# True
but('ONN1CCCC1')
# False

If buy returns True - it may be purchasable with estimated error rate of 000335. If it returns False - it is not purchasable. Reference is ZINC20 from October 2021. Add canonicalize=True if your SMILES are not canonicalized (requires installing rdkit)