diff --git a/ecnet/datasets/utils.py b/ecnet/datasets/utils.py index 3e2c43d..752bf3a 100644 --- a/ecnet/datasets/utils.py +++ b/ecnet/datasets/utils.py @@ -42,7 +42,7 @@ def _qspr_from_alvadesc(smiles: List[str]) -> Tuple[List[List[float]], List[str] keys = list(desc[0].keys()) for idx, d in enumerate(desc): for k in keys: - if d[k] == 'na': + if d[k] == 'na' or d[k] == r'na\r': desc[idx][k] = 0.0 desc = [[float(d[k]) for k in keys] for d in desc] return (desc, keys) @@ -66,7 +66,7 @@ def _qspr_from_alvadesc_smifile(smiles_fn: str) -> Tuple[List[List[float]], List keys = list(desc[0].keys()) for idx, d in enumerate(desc): for k in keys: - if d[k] == 'na': + if d[k] == 'na' or d[k] == r'na\r': desc[idx][k] = 0.0 desc = [[float(d[k]) for k in keys] for d in desc] return (desc, keys) diff --git a/pyproject.toml b/pyproject.toml index 86f2a72..328e479 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -18,7 +18,7 @@ filterwarnings = [ [project] name = "ecnet" -version = "4.1.3" +version = "4.1.4" authors = [ { name="Travis Kessler", email="travis.j.kessler@gmail.com" }, ]