Merge branch 'main' into loading-featurizer

kjappelbaum · Aug 29, 2024 · a787b97 · a787b97
2 parents 1884e7a + 44c44f7
commit a787b97
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diff --git a/docs/source/getting_started.rst b/docs/source/getting_started.rst
@@ -7,7 +7,7 @@ Featurizing a MOF
 
 .. code-block:: python
 
-    from mofdscribe.chemistry.racs import RACS
+    from mofdscribe.featurizers.chemistry.racs import RACS
     from pymatgen.core import Structure
 
     s = Structure.from_file(<my_cif>)
@@ -30,8 +30,8 @@ It is also easy to combine multiple featurizers into a single pipeline:
 
 .. code-block:: python
 
-    from mofdscribe.chemistry.racs import RACS
-    from mofdscribe.pore.geometric_properties import PoreDiameters
+    from mofdscribe.featurizers.chemistry.racs import RACS
+    from mofdscribe.featurizers.pore.geometric_properties import PoreDiameters
     from pymatgen.core import Structure
     from mofdscribe.featurizers.base import MOFMultipleFeaturizer
 
@@ -54,7 +54,7 @@ And, clearly, you can also use the `mofdscribe` featurizers alongside ones from
 .. code-block:: python
 
     from matminer.featurizers.structure import LocalStructuralOrderParams
-    from mofdscribe.chemistry.racs import RACS
+    from mofdscribe.featurizers.chemistry.racs import RACS
 
     featurizer = MOFMultipleFeaturizer([RACS(), LocalStructuralOrderParams()])
     features = featurizer.featurize_many([s, s2])

diff --git a/src/mofdscribe/featurizers/text/mofdscriber.py b/src/mofdscribe/featurizers/text/mofdscriber.py
@@ -75,6 +75,8 @@ def _get_bb_description(self, structure: Structure, structure_graph: StructureGr
         rcsr_code = fragments.net_embedding.rcsr_code
         if rcsr_code and len(rcsr_code) > 1:
             rcsr_string = "RCSR code: {}. ".format(rcsr_code)
+        else:
+            rcsr_string = ""
 
         output_string = ""
         if self.incorporate_smiles: