From a9f7a7134152a6eca6fa48695907a22e6d0fd583 Mon Sep 17 00:00:00 2001 From: nbosc Date: Sun, 24 Aug 2025 23:00:09 +0100 Subject: [PATCH] Change create_db_file since Morgan is now in FP_FUNCS --- FPSim2/io/backends/pytables.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/FPSim2/io/backends/pytables.py b/FPSim2/io/backends/pytables.py index 03c6cb9..49aa76b 100644 --- a/FPSim2/io/backends/pytables.py +++ b/FPSim2/io/backends/pytables.py @@ -48,7 +48,7 @@ def create_db_file( is_valid_file = isinstance(mols_source, str) and ( mols_source.endswith((".smi", ".sdf", ".sdf.gz")) ) - if not (is_valid_file or mol_format in RDKIT_PARSE_FUNCS): + if not (is_valid_file or mol_format in FP_FUNCS): raise ValueError(f"Unsupported mol_format: {mol_format}") if fp_type not in FP_FUNC_DEFAULTS: