From 0413c21c1b2aec7ebb79bda708cab9724c5ada6b Mon Sep 17 00:00:00 2001 From: Xiaorui Dong Date: Wed, 6 Sep 2023 20:52:25 -0400 Subject: [PATCH] Bugfix: using RDMC implemented xyz2mol This commit fixes the behavior when RDKit's implementation of xyz2mol is available, forcing to use RDMC's implementation will raise an error. --- rdmc/utils.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/rdmc/utils.py b/rdmc/utils.py index 642e50b7..8b024ce4 100644 --- a/rdmc/utils.py +++ b/rdmc/utils.py @@ -18,9 +18,9 @@ from rdkit.Chem import rdDetermineBonds except ImportError: rdDetermineBonds = None - from rdmc.external.xyz2mol import parse_xyz_by_jensen as parse_xyz_by_jensen_rdmc # TODO: Could raise an warning says RDKit built-in xyz2mol not supported due to lower version # uses a rdmc-implemented version of xyz2mol +from rdmc.external.xyz2mol import parse_xyz_by_jensen as parse_xyz_by_jensen_rdmc from rdkit.Chem.TorsionFingerprints import CalculateTorsionLists # Mute RDKit's error logs