From 2efabab7496a3c6079a7e3d30ed95d52f46fac69 Mon Sep 17 00:00:00 2001 From: nbosc Date: Sun, 24 Aug 2025 23:07:02 +0100 Subject: [PATCH] Morgan now in FP_FUNCS so update create_db_file --- FPSim2/io/backends/pytables.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/FPSim2/io/backends/pytables.py b/FPSim2/io/backends/pytables.py index 03c6cb9..5466c86 100644 --- a/FPSim2/io/backends/pytables.py +++ b/FPSim2/io/backends/pytables.py @@ -7,6 +7,7 @@ it_mol_supplier, FP_FUNC_DEFAULTS, RDKIT_PARSE_FUNCS, + FP_FUNCS ) import tables as tb import numpy as np @@ -48,7 +49,7 @@ 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: