Commit 8e446c27 authored by Hyun Soo Kim's avatar Hyun Soo Kim
Browse files

add extra argument for specifying folder name

parent 48dadd41

testcases/molecule_input.py

+6 −6
Original line number Diff line number Diff line
@@ -42,9 +42,9 @@ def scrambleLabels(graph): 
    scrambled_graph = nx.relabel_nodes(graph, new_map)

    return scrambled_graph



def writeMolecule(mol_name, smiles):

def writeMolecule(mol_name, smiles, folder_name="molecules"):

    mol_with_H = read_smiles(smiles, explicit_hydrogen=True)

    file_path_mol = "./molecules/" + mol_name + ".txt"

    file_path_mol = "./" + folder_name + "/" + mol_name + ".txt"

    

    nx.write_edgelist(mol_with_H, file_path_mol)
@@ -71,9 +71,9 @@ def writeMolecule(mol_name, smiles): 
    

    return 0



def writeIsomorphic(mol_name, smiles):

def writeIsomorphic(mol_name, smiles, folder_name="isomorphic_test"):

    iso_graph = scrambleLabels(read_smiles(smiles, explicit_hydrogen=True))

    file_path_iso = "./isomorphic_test/" + mol_name + "_iso.txt"

    file_path_iso = "./" + folder_name + "/" + mol_name + "_iso.txt"

    

    nx.write_edgelist(iso_graph, file_path_iso)
@@ -97,8 +97,8 @@ def writeIsomorphic(mol_name, smiles): 
    return 0



if __name__ == "__main__":

    START_CIN = 24524

    STOP_CIN = 30000

    START_CIN = 40000

    STOP_CIN = 41000

    INCREMENT = 100

    # HH = 783

    # H2 = 24523