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Generate Chemical Checker signatures from molecules SMILES.

Project description

# Signaturizer Generate Chemical Checker signatures from molecules SMILES.

# Install

` pip install signaturizer `

# Example `python from signaturizer import Signaturizer # load the bioactivity space predictor sign = Signaturizer('A1') # prepare a list of SMILES strings smiles = ['C', 'CCC'] # run prediction results = sign.predict(smiles) # or save results as H5 file results = sign.predict(smiles, 'destination.h5') `

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