diff --git a/padelpy/functions.py b/padelpy/functions.py index d46875c..26f235f 100644 --- a/padelpy/functions.py +++ b/padelpy/functions.py @@ -51,6 +51,10 @@ def from_smiles(smiles, contains labels and values for each descriptor generated for each supplied molecule """ + # unit conversion for maximum running time per molecule + # seconds -> milliseconds + if maxruntime != -1: + maxruntime = maxruntime * 1000 timestamp = datetime.now().strftime("%Y%m%d%H%M%S%f")[:-3]