bugfix from Pau, changed GLOBAL signature logic, corrected the baseurl

README.md

@@ -43,7 +43,7 @@ pip install git+http://gitlabsbnb.irbbarcelona.org/packages/signaturizer.git
 ```python
 from signaturizer import Signaturizer
 # load the predictor for B1 space (representing the Mode of Action)
-sign = Signaturizer('/aloy/web_checker/exported_smilespreds/B1')
+sign = Signaturizer('B1')
 # prepare a list of SMILES strings
 smiles = ['C', 'CCC']
 # run prediction
@@ -64,8 +64,7 @@ results = sign.predict(smiles, 'destination.h5')
 ```python
 from signaturizer import Signaturizer
 # load the bioactivity space predictor for all space
-models = ['/aloy/web_checker/exported_smilespreds/%s%s' % (y,x) for y in 'ABCDE' for x in '12345']
-sign = Signaturizer(models)
+sign = Signaturizer('GLOBAL')
 # prepare a list of SMILES strings
 smiles = ['C', 'CCC']
 # run prediction

signaturizer/exporter.py

 import os
 import shutil
 import tempfile
-import tensorflow as tf
+import tensorflow.compat.v1 as tf
 import tensorflow_hub as hub
 
 

signaturizer/signaturizer.py

@@ -18,7 +18,7 @@ class Signaturizer():
     """Class loading TF-hub module and performing predictions."""
 
     def __init__(self, model_name, verbose=True,
-                 base_url="https://chemicalchecker.org/signaturizer/"):
+                 base_url="file:///aloy/web_checker/exported_smilespreds/"):
         """Initialize the Signaturizer.
 
         Args:
@@ -31,13 +31,13 @@ class Signaturizer():
             base_url(str): The ChemicalChecker getModel API URL.
         """
         self.verbose = verbose
-        if isinstance(model_name, list):
-            models = model_name
-        else:
+        if not isinstance(model_name, list):
             if model_name.upper() == 'GLOBAL':
-                models = list(itertools.product("ABCDE", "12345"))
+                models = [y + x for y in 'ABCDE' for x in '12345']
             else:
                 models = [model_name]
+        else:
+            models = model_name
         # load modules
         self.modules = list()
         self.graph = tf.Graph()

tests/test_signaturizer.py

@@ -81,3 +81,9 @@ class TestSignaturizer(unittest.TestCase):
             self.assertTrue(math.isnan(comp))
         for comp in res.signature[2]:
             self.assertFalse(math.isnan(comp))
+
+    def test_predict_global(self):
+        module = Signaturizer('GLOBAL')
+        res = module.predict(self.test_smiles)
+        self.assertEqual(res.signature.shape[0], 2)
+        self.assertEqual(res.signature.shape[1], 128 * 25)