From 51ca04a6a6d406ecd4e3774f071d94e2551276dd Mon Sep 17 00:00:00 2001 From: Sunhwan Jo Date: Thu, 20 Apr 2023 12:00:29 -0700 Subject: [PATCH] fix typo in scripts/fingerprints.py file --- scripts/fingerprints.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/scripts/fingerprints.py b/scripts/fingerprints.py index 1fb7996..2d04af3 100644 --- a/scripts/fingerprints.py +++ b/scripts/fingerprints.py @@ -256,15 +256,15 @@ def main(): ) args = parser.parse_args() args.title_line = not args.no_title_line - path = (args.output or Path(args.libraries[0])).with_suffix(".h5") + path = (args.output or Path(args.library[0])).with_suffix(".h5") if args.total_size is None: args.total_size = sum( - 1 for _ in get_smis(args.libraries, args.title_line, args.delimiter, args.smiles_col) + 1 for _ in get_smis(args.library, args.title_line, args.delimiter, args.smiles_col) ) print("Precalculating feature matrix ...", end=" ") - smis = get_smis(args.libraries, args.title_line, args.delimiter, args.smiles_col) + smis = get_smis(args.library, args.title_line, args.delimiter, args.smiles_col) fps, invalid_lines = fps_hdf5( smis, args.total_size, args.fingerprint, args.radius, args.length, path )