diff --git a/src/analysis/inference_analysis.py b/src/analysis/inference_analysis.py index 62ef565..d1569c9 100644 --- a/src/analysis/inference_analysis.py +++ b/src/analysis/inference_analysis.py @@ -507,25 +507,15 @@ def create_mol_table( else None ) if mol_table["mol_pred"].isna().sum() > 0: - if cfg.method in ["diffdock", "fabind", "dynamicbind", "vina", "tulip"]: - logger.warning( - f"Skipping imputing missing (relaxed) predictions for {mol_table['mol_pred'].isna().sum()} molecules regarding the following conditioning inputs: {mol_table[mol_table['mol_pred'].isna()]['mol_cond'].tolist()}." - ) - mol_table = mol_table.dropna(subset=["mol_pred"]) - else: - raise ValueError( - f"After imputing missing (relaxed) predictions, still missing predictions for {mol_table['mol_pred'].isna().sum()} molecules regarding the following conditioning inputs: {mol_table[mol_table['mol_pred'].isna()]['mol_cond'].tolist()}." - ) - else: - if cfg.method in ["diffdock", "fabind", "dynamicbind", "vina", "tulip"]: logger.warning( - f"Skipping missing predictions for {mol_table['mol_pred'].isna().sum()} molecules regarding the following conditioning inputs: {mol_table[mol_table['mol_pred'].isna()]['mol_cond'].tolist()}." + f"Skipping imputing missing (relaxed) predictions for {mol_table['mol_pred'].isna().sum()} molecules regarding the following conditioning inputs: {mol_table[mol_table['mol_pred'].isna()]['mol_cond'].tolist()}." ) mol_table = mol_table.dropna(subset=["mol_pred"]) - else: - raise ValueError( - f"Missing predictions for {mol_table['mol_pred'].isna().sum()} molecules regarding the following conditioning inputs: {mol_table[mol_table['mol_pred'].isna()]['mol_cond'].tolist()}." - ) + else: + logger.warning( + f"Skipping missing predictions for {mol_table['mol_pred'].isna().sum()} molecules regarding the following conditioning inputs: {mol_table[mol_table['mol_pred'].isna()]['mol_cond'].tolist()}." + ) + mol_table = mol_table.dropna(subset=["mol_pred"]) if cfg.dataset == "casp15": mol_table.reset_index(drop=True, inplace=True)