Commit d8725db5 authored by Martino Bertoni's avatar Martino Bertoni 🌋
Browse files

improved example

parent b0100ca2
......@@ -11,11 +11,18 @@ pip install signaturizer
```python
from signaturizer import Signaturizer
# load the bioactivity space predictor
sign = Signaturizer('A1')
sign = Signaturizer('/aloy/web_checker/exported_smilespreds/A1')
# prepare a list of SMILES strings
smiles = ['C', 'CCC']
# run prediction
results = sign.predict(smiles)
print(results.signature)
# [[-0.05777782 0.09858645 -0.09854423 ... -0.04505355 0.09859559
# 0.09859559]
# [ 0.03842233 0.10035036 -0.10023173 ... -0.07104399 0.10035563
# 0.10035574]
print(results.signature.shape)
# (2, 128)
# or save results as H5 file
results = sign.predict(smiles, 'destination.h5')
```
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