remove Hs

app.py

@@ -15,7 +15,7 @@ from src.lightning import DDPM
 from src.linker_size_lightning import SizeClassifier
 
 parser = argparse.ArgumentParser()
-parser.add_argument('ip', type=str, default=None)
+parser.add_argument('--ip', type=str, default=None)
 args = parser.parse_args()
 
 device = torch.device("cuda" if torch.cuda.is_available() else "cpu")
@@ -99,6 +99,7 @@ def generate(input_file):
 
     try:
         molecule = read_molecule(path)
+        molecule = Chem.RemoveAllHs(molecule)
         name = '.'.join(path.split('/')[-1].split('.')[:-1])
         inp_sdf = f'results/{name}_input.sdf'
         inp_xyz = f'results/{name}_input.xyz'