From aebdf48993cbe754cc8f3f0e57521813c4bec1fe Mon Sep 17 00:00:00 2001 From: Sebastian Nilsson Date: Fri, 9 Apr 2021 05:38:45 +0000 Subject: [PATCH] Update from_smiles so descriptors are returned in the same order as input smiles --- padelpy/functions.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/padelpy/functions.py b/padelpy/functions.py index cacfb51..58300fe 100644 --- a/padelpy/functions.py +++ b/padelpy/functions.py @@ -68,7 +68,8 @@ def from_smiles(smiles, output_csv: str = None, descriptors: bool = True, d_2d=descriptors, d_3d=descriptors, fingerprints=fingerprints, - sp_timeout=timeout + sp_timeout=timeout, + retainorder=True ) break except RuntimeError as exception: