From f23c8b2491126248a69d8b628f13c9b6a9f297e6 Mon Sep 17 00:00:00 2001 From: Peter Eastman Date: Sat, 9 Jul 2022 07:44:41 -0700 Subject: [PATCH] Fix errors caused by names containing / (#31) --- downloader/downloader.py | 1 + 1 file changed, 1 insertion(+) diff --git a/downloader/downloader.py b/downloader/downloader.py index 812f8bd..257ee98 100644 --- a/downloader/downloader.py +++ b/downloader/downloader.py @@ -82,6 +82,7 @@ def compute_reference_energy(smiles): qcvars = [r.extras['qcvars'] for r in group_recs] smiles = molecules[0].extras['canonical_isomeric_explicit_hydrogen_mapped_smiles'] ref_energy = compute_reference_energy(smiles) + name = name.replace('/', '') # Remove stereochemistry markers that h5py interprets as path separators group = outputfile.create_group(name) group.create_dataset('subset', data=[subset], dtype=h5py.string_dtype()) group.create_dataset('smiles', data=[smiles], dtype=h5py.string_dtype())