From 853c777a82282f03f26fc37e3fc402fa4fbc78d6 Mon Sep 17 00:00:00 2001 From: tjkessler Date: Wed, 15 Jan 2020 00:27:56 -0500 Subject: [PATCH] Error handling for descriptor values --- ecnet/tools/project.py | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/ecnet/tools/project.py b/ecnet/tools/project.py index 9551137..16c9eae 100644 --- a/ecnet/tools/project.py +++ b/ecnet/tools/project.py @@ -76,6 +76,10 @@ def use(self, smiles: list, backend: str = 'padel'): if backend == 'alvadesc': mols = [smiles_to_descriptors(s) for s in smiles] + for mol in mols: + for key in list(mol.keys()): + if mol[key] == 'na': + mol[key] = 0 elif backend == 'padel': mols = [from_smiles(s) for s in smiles] else: