update deps to use mordredcommunity, revert code

Dockerfile

@@ -1,12 +1,12 @@
 FROM bentoml/model-server:0.11.0-py38
 MAINTAINER ersilia
 
-RUN pip install rdkit==2023.3.2 
-RUN pip install mordred==1.2
-RUN pip install timeout-decorator==0.5.0
+RUN pip install mordredcommunity==2.0.6
+RUN pip install networkx==3.2.1
+RUN pip install numpy==1.26.4
 RUN pip install pandas==1.3.5
-RUN pip install numpy==1.19.5
-RUN pip install networkx==2.0.0
+RUN pip install rdkit==2023.3.2
+RUN pip install timeout-decorator==0.5.0
 
 WORKDIR /repo
 COPY ./repo

model/framework/code/main.py

@@ -34,9 +34,5 @@ def one_molecule(mol):
         r = [None for _ in range(len(columns))]
     R += [r]
 
-# We read as float dtype because mordred gives us errors for many of the MAX... type descriptors
-# Refer to https://github.com/mordred-descriptor/mordred/issues/68
-df = pd.DataFrame(R, columns=columns, dtype=float)
-# Then we fill those empty columns with 0.0
-df.fillna(0.0, inplace=True)
+df = pd.DataFrame(R, columns=columns)
 df.to_csv(outfile, index=False)