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@@ -67,7 +67,7 @@ After cloning, navigate to the project directory:
| --t_ste | No | Float | 1.9 | Threshold for 'ste' (Singlet-Triplet Energy gap). Candidates with an absolute 'ste' value below this threshold will be considered. |
| --t_dft | No | Float | 2.0 | Threshold for 'dft' (dft_energy_diff). Candidates with an absolute 'dft' value below this threshold will be considered. |
| --ligand_smiles | No | String | None | Path to the ligand SMILE file containing ligand SMILES data. If provided, mode 3 is used. |
| --no_xtb | No | Bool | True | Disable xTB optimization. Defaults (no this flag) to xTB optimization enabled; use --no_xtb to disable it.
| --no_xtb | No | Bool | True | Disable xTB optimization. Defaults (no this flag) to xTB optimization enabled; use --no_xtb to disable it.|
## The BluePhos Discovery Pipeline now supports three modes of input data:
