model annotation with columns

ersilia-os · Feb 24, 2025 · fb785d5 · fb785d5
1 parent e83cb62
commit fb785d5
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Showing 7 changed files with 11 additions and 6 deletions.
diff --git a/input.csv b/input.csv
diff --git a/model/framework/code/main.py b/model/framework/code/main.py
@@ -34,6 +34,6 @@ def molweight(smiles_list):
 # write output in a .csv file
 with open(output_file, "w") as f:
     writer = csv.writer(f)
-    writer.writerow(["value"])  # header
+    writer.writerow(["mol_weight"])  # header
     for o in outputs:
         writer.writerow([o])
diff --git a/model/framework/columns/run_columns.csv b/model/framework/columns/run_columns.csv
@@ -0,0 +1,2 @@
+name,type,direction,description
+mol_weight,float,intermediate,The calculated molecular weight of the molecule in g/mol
diff --git a/model/framework/examples/input.csv b/model/framework/examples/input.csv
diff --git a/model/framework/examples/output.csv b/model/framework/examples/output.csv
diff --git a/model/framework/examples/run_input.csv b/model/framework/examples/run_input.csv
@@ -0,0 +1,4 @@
+smiles
+Nc1cccc(c1)-c1cc2c(Oc3cccc(O)c3)ncnc2[nH]1
+C1=CN=CC=C1C(=O)NN
+CC(CN1C=NC2=C(N=CN=C21)N)OCP(=O)(O)O
diff --git a/model/framework/examples/run_output.csv b/model/framework/examples/run_output.csv
@@ -0,0 +1,4 @@
+mol_weight
+318.336
+137.14199999999997
+287.21599999999995
Original file line number	Diff line number	Diff line change
		@@ -0,0 +1,2 @@
		name,type,direction,description
		mol_weight,float,intermediate,The calculated molecular weight of the molecule in g/mol