diff --git a/input.csv b/input.csv deleted file mode 100644 index 4455031..0000000 --- a/input.csv +++ /dev/null @@ -1 +0,0 @@ -Cc1c(Cc2ccc3ccccc3n2)c2cc(F)ccc2n1CC(O)=O diff --git a/model/framework/code/main.py b/model/framework/code/main.py index 08303ef..10dce28 100644 --- 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 new file mode 100644 index 0000000..6c7cd57 --- /dev/null +++ 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 \ No newline at end of file diff --git a/model/framework/examples/input.csv b/model/framework/examples/input.csv deleted file mode 100644 index 6422dc1..0000000 --- a/model/framework/examples/input.csv +++ /dev/null @@ -1,2 +0,0 @@ -smiles -Nc1cccc(c1)-c1cc2c(Oc3cccc(O)c3)ncnc2[nH]1 \ No newline at end of file diff --git a/model/framework/examples/output.csv b/model/framework/examples/output.csv deleted file mode 100644 index d777b4e..0000000 --- a/model/framework/examples/output.csv +++ /dev/null @@ -1,2 +0,0 @@ -value -318.336 \ No newline at end of file diff --git a/model/framework/examples/run_input.csv b/model/framework/examples/run_input.csv new file mode 100644 index 0000000..9e69208 --- /dev/null +++ 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 \ No newline at end of file diff --git a/model/framework/examples/run_output.csv b/model/framework/examples/run_output.csv new file mode 100644 index 0000000..13738b8 --- /dev/null +++ b/model/framework/examples/run_output.csv @@ -0,0 +1,4 @@ +mol_weight +318.336 +137.14199999999997 +287.21599999999995 \ No newline at end of file