Merge pull request #28 from yigbt/requirements

Fixing package releases and names

Author: bernt-matthias

.github/workflows/pr.yml

@@ -62,7 +62,7 @@ jobs:
 
     - name: Run test CLI calls for example
       run: |
-        set -e
+        set -ex
         dfpl train -f example/train.json
         if [ ! -d example/results_train/ ]; then
           echo "training result directory missing" >&2 
@@ -94,12 +94,10 @@ jobs:
           echo "predict result directory missing" >&2 
           exit 1
         fi
-      
         echo "result lines "$(wc -l preds_dmpnn/DMPNN_preds.csv)
         if [ "$(cat preds_dmpnn/DMPNN_preds.csv | wc -l)" -lt "6" ]; then
           echo "predict result should have at least 5 lines. But had only $(cat preds_dmpnn/DMPNN_preds.csv | wc -l)" >&2 
           exit 1
         fi
         
-        
-        dfpl convert -f tests/data
+        dfpl convert -f tests/data

example/traingnn.json

@@ -9,6 +9,6 @@
   "split_type": "random",
   "dataset_type": "classification",
   "smiles_columns": "smiles",
-  "extra_metrics": ["balanced_accuracy","auc","f1","mcc","recall","specificity","precision"],
+  "extra_metrics": ["balanced_accuracy","auc","f1","mcc","recall","precision"],
   "hidden_size": 256
-}
+}

setup.py

@@ -29,9 +29,9 @@
         "keras==2.9.0",
         "tensorflow-gpu==2.9.3",
         "wandb~=0.12.0",
-        "umap~=0.1.1",
+        "umap-learn~=0.1.1",
         "seaborn~=0.12.2",
-        "chemprop @ git+https://github.com/soulios/chemprop.git@1d73523e49aa28a90b74edc04aaf45d7e124e338",
+        "chemprop~=1.7.1",
     ],
     entry_points={"console_scripts": ["dfpl=dfpl.__main__:main"]},
 )