Describe your project here.
Project description
rxn-availability
Development setup
pip install -e ".[dev,rdkit]"
Example
The easiest way to use the package is to rely on the IsAvailable object:
from rxn.availability import IsAvailable
is_available_object = IsAvailable()
smiles = "B1C2CCCC1CCC2"
print(f"{smiles} availability: {is_available_object(smiles}")
# BYOC: bring your own compounds
compounds_filepath = "tests/example_compounds.txt"
is_available_object = IsAvailable(additional_compounds_filepath=compounds_filepath)
smiles = "CC(Cc1ccc(cc1)C(C(=O)O)C)C"
print(f"{smiles} availability: {is_available_object(smiles}")
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