diff --git a/CONTEXT.md b/CONTEXT.md index 18cf2710..1da60706 100644 --- a/CONTEXT.md +++ b/CONTEXT.md @@ -12,7 +12,7 @@ As of tool 0.9.3+, toxicity and metabolism endpoints (hERG, CYP, AMES) moved to ``deeporigin.admet-properties``. The CLI class ``Molprops`` mutates dedicated :class:`~deeporigin.drug_discovery.structures.ligand.Ligand` attributes in place (attrs-only; not ``properties``). Default ``props`` is the full tool input enum. -Tool version pin is major ``"1"``. +Tool version pin is major ``"2"``. _Avoid_: conflating with ``Admet``; calling it "ADMET" when you mean the admet-properties tool; storing molprops results only in ``properties``; local RDKit ``@property`` methods named like molprops fields diff --git a/docs/dd/tutorial/abfe.md b/docs/dd/tutorial/abfe.md index 170c6427..a8aff538 100644 --- a/docs/dd/tutorial/abfe.md +++ b/docs/dd/tutorial/abfe.md @@ -144,7 +144,6 @@ abfe.params ``` ABFEParams( - annihilate: True dt: 0.004 temperature: 298.15 cutoff: 0.9 @@ -178,7 +177,6 @@ Parameters modified from the defaults are indicated with an asterisk: ```{.python notest} ABFEParams( - annihilate: True dt: 0.004 temperature: 300 * cutoff: 0.9 diff --git a/src/drug_discovery/fep_common.py b/src/drug_discovery/fep_common.py index 0e11ebd0..0a6e94bd 100644 --- a/src/drug_discovery/fep_common.py +++ b/src/drug_discovery/fep_common.py @@ -20,7 +20,6 @@ class ABFEParams: """FEP calculation parameters for absolute binding free energy (ABFE). Attributes: - annihilate: Whether to annihilate the ligand. dt: Time step in ps. Used for both emeq_md_options and prod_md_options. temperature: Temperature in K. Used for both emeq_md_options and prod_md_options. cutoff: Cutoff distance in nm. Used for both emeq_md_options and prod_md_options. @@ -37,7 +36,6 @@ class ABFEParams: solvation_steps: Number of steps for solvation calculation. """ - annihilate: bool = True dt: float = 0.004 temperature: float = 298.15 cutoff: float = 0.9 @@ -181,7 +179,6 @@ def _simulation_blocks(params: ABFEParams) -> dict[str, dict[str, Any]]: } return { "binding": { - "annihilate": params.annihilate, "emeq_md_options": md_options, "n_windows": params.binding_n_windows, "npt_reduce_restraints_ns": params.binding_npt_reduce_restraints_ns, @@ -193,7 +190,6 @@ def _simulation_blocks(params: ABFEParams) -> dict[str, dict[str, Any]]: "test_run": params.test_run, }, "solvation": { - "annihilate": params.annihilate, "emeq_md_options": md_options, "n_windows": params.solvation_n_windows, "npt_reduce_restraints_ns": params.solvation_npt_reduce_restraints_ns, @@ -225,7 +221,6 @@ def _fep_params_from_inputs( md_options = binding.get("emeq_md_options", {}) binding_key_map = { - "annihilate": "annihilate", "n_windows": "binding_n_windows", "npt_reduce_restraints_ns": "binding_npt_reduce_restraints_ns", "nvt_heating_ns": "binding_nvt_heating_ns", diff --git a/src/platform/constants.py b/src/platform/constants.py index 1294f42d..f6777c0e 100644 --- a/src/platform/constants.py +++ b/src/platform/constants.py @@ -113,7 +113,7 @@ def display_platform_status(status: str | None) -> str: TOOL_KEYS_AND_VERSIONS: dict[str, dict[str, str]] = { "docking": { "tool_key": "deeporigin.docking", - "tool_version": "3", + "tool_version": "4", }, "constrained_docking": { "tool_key": "deeporigin.constrained-docking", @@ -125,7 +125,7 @@ def display_platform_status(status: str | None) -> str: }, "mol_props": { "tool_key": "deeporigin.mol-props-combined", - "tool_version": "1", + "tool_version": "2", }, "protonation": { "tool_key": "deeporigin.mol-props-protonation", @@ -137,11 +137,11 @@ def display_platform_status(status: str | None) -> str: }, "abfe": { "tool_key": "deeporigin.abfe-end-to-end", - "tool_version": "latest", + "tool_version": "2", }, "rbfe": { "tool_key": "deeporigin.rbfe", - "tool_version": "latest", + "tool_version": "2", }, "sysprep": { "tool_key": "deeporigin.system-prep", @@ -181,6 +181,6 @@ def display_platform_status(status: str | None) -> str: }, "secondary_pharma": { "tool_key": "deeporigin.secondary-pharma", - "tool_version": "2", + "tool_version": "3", }, } diff --git a/tests/test_abfe.py b/tests/test_abfe.py index b68346df..5f8e74d6 100644 --- a/tests/test_abfe.py +++ b/tests/test_abfe.py @@ -284,7 +284,6 @@ def test_abfe_from_dto_rehydrates_prepared_system_lv0(client: DeepOriginClient): "ligand1_id": "lig-xyz", }, "binding": { - "annihilate": True, "emeq_md_options": {"T": 300.0, "cutoff": 1.0, "dt": 0.002}, "n_windows": 24, "npt_reduce_restraints_ns": 1.0, @@ -296,7 +295,6 @@ def test_abfe_from_dto_rehydrates_prepared_system_lv0(client: DeepOriginClient): "test_run": 1, }, "solvation": { - "annihilate": False, "emeq_md_options": {"T": 300.0, "cutoff": 1.0, "dt": 0.002}, "n_windows": 16, "npt_reduce_restraints_ns": 0.1, diff --git a/tests/test_fep_common.py b/tests/test_fep_common.py index 33b7b126..2599e85d 100644 --- a/tests/test_fep_common.py +++ b/tests/test_fep_common.py @@ -33,7 +33,6 @@ def test_fep_params_from_inputs_round_trip() -> None: """_fep_params_from_inputs restores ABFEParams from stored tool inputs.""" inputs = { "binding": { - "annihilate": False, "emeq_md_options": {"T": 310.0, "cutoff": 1.1, "dt": 0.003}, "n_windows": 20, "npt_reduce_restraints_ns": 1.5, @@ -45,7 +44,6 @@ def test_fep_params_from_inputs_round_trip() -> None: "test_run": 1, }, "solvation": { - "annihilate": False, "emeq_md_options": {"T": 310.0, "cutoff": 1.1, "dt": 0.003}, "n_windows": 10, "npt_reduce_restraints_ns": 0.2, diff --git a/tests/test_rbfe.py b/tests/test_rbfe.py index 3ed7658a..e9d53d28 100644 --- a/tests/test_rbfe.py +++ b/tests/test_rbfe.py @@ -546,7 +546,6 @@ def test_rbfe_from_dto_rehydrates_rbfe_only_steps(client: DeepOriginClient) -> N } ], "binding": { - "annihilate": True, "emeq_md_options": {"T": 310.0, "cutoff": 1.0, "dt": 0.002}, "n_windows": 12, "npt_reduce_restraints_ns": 1.0, @@ -558,7 +557,6 @@ def test_rbfe_from_dto_rehydrates_rbfe_only_steps(client: DeepOriginClient) -> N "test_run": 0, }, "solvation": { - "annihilate": True, "emeq_md_options": {"T": 310.0, "cutoff": 1.0, "dt": 0.002}, "n_windows": 8, "npt_reduce_restraints_ns": 0.1, diff --git a/tests/test_secondary_pharma.py b/tests/test_secondary_pharma.py index 5d53b96c..b20fba61 100644 --- a/tests/test_secondary_pharma.py +++ b/tests/test_secondary_pharma.py @@ -91,7 +91,7 @@ def test_secondary_pharma_construct_copies_definition_enum( job = SecondaryPharmacology(ligands=[ligand], method="docking", client=client) assert _definition_enum(client) == _PANEL_ACCESSIONS - assert job.tool_version == "2" + assert job.tool_version == "3" assert job.method == "docking" assert job.uniprots is None