Purchaseable SMILES filter
Project description
molbloom
Can I buy this molecule? Returns results in about 500 ns and consumes about 100MB of RAM (or 2 GB if using all ZINC20).
pip install molbloom
from molbloom import buy
buy('CCCO')
# True
but('ONN1CCCC1')
# False
If buy returns True - it may be purchasable with a measured error rate of 0.0003. If it returns False - it is not purchasable.
If you want to look at the broader catalog of all molecules that are not in stock:
buy('CCCO', instock=False)
Reference is ZINC20 from October 2021. Add canonicalize=True if your SMILES are not canonicalized (requires installing rdkit).
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