Merge: Mordred dependency update (#163)

The `mordred` package is no longer developed and maintained which can
cause install problems on some architectures and will only keep
producing problems in the future.

However, there is a community maintained drop-in replacement called
`mordredcommunity` available via pip.

This PR exchanges these two packages.

CHANGELOG.md

@@ -14,6 +14,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0
 ### Changed
 - [WIP] `torch` is loaded lazily
 - Full lookup backtesting example now tests different substance encodings
+- Replaced unmaintained `mordred` dependency by `mordredcommunity`
 
 ## [0.8.0] - 2024-02-29
 ### Changed

baybe/utils/chemistry.py

@@ -23,6 +23,8 @@
         """chemistry dependencies. Please run "pip install 'baybe[chem]'"."""
     )
 
+from baybe.utils.numerical import DTypeFloatNumpy
+
 _mordred_calculator = Calculator(descriptors)
 
 
@@ -86,10 +88,13 @@ def _smiles_to_mordred_features(smiles: str) -> np.ndarray:
     """
     try:
         return np.asarray(
-            _mordred_calculator(Chem.MolFromSmiles(smiles)).fill_missing()
+            _mordred_calculator(Chem.MolFromSmiles(smiles)).fill_missing(),
+            dtype=DTypeFloatNumpy,
         )
     except Exception:
-        return np.full(len(_mordred_calculator.descriptors), np.NaN)
+        return np.full(
+            len(_mordred_calculator.descriptors), np.NaN, dtype=DTypeFloatNumpy
+        )
 
 
 def smiles_to_mordred_features(

docs/userguide/parameters.md

@@ -128,7 +128,8 @@ SubstanceParameter(
 ```
 
 The ``encoding`` option defines what kind of descriptors are calculated:
-* ``MORDRED``: 2D descriptors from the [Mordred package](https://mordred-descriptor.github.io/documentation/master/)
+* ``MORDRED``: 2D descriptors from the [Mordred package](https://mordred-descriptor.github.io/documentation/master/).
+  Since the original package is now unmaintained, baybe requires the community replacement [mordredcommunity](https://github.com/JacksonBurns/mordred-community)
 * ``RDKIT``: 2D descriptors from the [RDKit package](https://www.rdkit.org/)
 * ``MORGAN_FP``: Morgan fingerprints calculated with RDKit (1024 bits, radius 4)
 

pyproject.toml

@@ -63,7 +63,7 @@ Issues = "https://github.com/emdgroup/baybe/issues/"
 [project.optional-dependencies]
 chem = [
     "rdkit>=2022.3.4",
-    "mordred>=1.2.0",
+    "mordredcommunity>=1.2.0",
 ]
 
 onnx = [