Clean up; add example files

ersilia-os · Sep 22, 2024 · a47dfbc · a47dfbc
1 parent 8ba380c
commit a47dfbc
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Showing 4 changed files with 5 additions and 2 deletions.
diff --git a/Dockerfile b/Dockerfile
@@ -1,6 +1,6 @@
 FROM bentoml/model-server:0.11.0-py37
 
-RUN pip install rdkit-pypi
+RUN pip install rdkit==2023.3.2
 
 WORKDIR /repo
 COPY . /repo
diff --git a/input.csv b/input.csv
diff --git a/model/framework/examples/input.csv b/model/framework/examples/input.csv
@@ -0,0 +1,2 @@
+smiles
+Nc1cccc(c1)-c1cc2c(Oc3cccc(O)c3)ncnc2[nH]1
diff --git a/model/framework/examples/output.csv b/model/framework/examples/output.csv
@@ -0,0 +1,2 @@
+value
+318.336
Original file line number	Diff line number	Diff line change
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		smiles
		Nc1cccc(c1)-c1cc2c(Oc3cccc(O)c3)ncnc2[nH]1