From 18ae9733b9d3b43e020fe7ead7cfa250917b1c87 Mon Sep 17 00:00:00 2001 From: Josh Horton Date: Fri, 13 Dec 2024 12:57:37 +0000 Subject: [PATCH 1/6] adapt settings for charge change transformations --- .../relative_alchemical_network_planner.py | 46 +- openfe/tests/data/cdk8/__init__.py | 0 openfe/tests/data/cdk8/cdk8_ligands.sdf | 394 + openfe/tests/data/cdk8/cdk8_protein.pdb | 11156 ++++++++++++++++ openfe/utils/ligand_utils.py | 23 + .../tests/commands/test_plan_rbfe_network.py | 40 + 6 files changed, 11658 insertions(+), 1 deletion(-) create mode 100644 openfe/tests/data/cdk8/__init__.py create mode 100644 openfe/tests/data/cdk8/cdk8_ligands.sdf create mode 100644 openfe/tests/data/cdk8/cdk8_protein.pdb create mode 100644 openfe/utils/ligand_utils.py diff --git a/openfe/setup/alchemical_network_planner/relative_alchemical_network_planner.py b/openfe/setup/alchemical_network_planner/relative_alchemical_network_planner.py index fa5465c88..fbf8a5a25 100644 --- a/openfe/setup/alchemical_network_planner/relative_alchemical_network_planner.py +++ b/openfe/setup/alchemical_network_planner/relative_alchemical_network_planner.py @@ -33,7 +33,7 @@ RFEComponentLabels, ) from ...protocols.openmm_rfe.equil_rfe_methods import RelativeHybridTopologyProtocol - +from ...utils.ligand_utils import get_alchemical_charge_difference # TODO: move/or find better structure for protocol_generator combintations! PROTOCOL_GENERATOR = { @@ -315,6 +315,50 @@ def __init__( protocol=protocol, ) + def _build_transformation( + self, + ligand_mapping_edge: LigandAtomMapping, + stateA: ChemicalSystem, + stateB: ChemicalSystem, + transformation_protocol: Protocol, + ) -> Transformation: + """ + Overwrite the default method to handle net charge change transformations with our default protocol. + """ + transformation_name = self.name + "_" + stateA.name + "_" + stateB.name + + # Todo: Another dirty hack! - START + protocol_settings = transformation_protocol.settings.unfrozen_copy() + if "vacuum" in transformation_name: + protocol_settings.forcefield_settings.nonbonded_method = "nocutoff" + elif get_alchemical_charge_difference(ligand_mapping_edge) != 0: + from openff.units import unit + import warnings + wmsg = ("Charge changing transformation between ligands " + f"{ligand_mapping_edge.componentA.name} and {ligand_mapping_edge.componentB.name}. " + "A more expensive protocol with 22 lambda windows, sampled " + "for 20 ns each, will be used here.") + warnings.warn(wmsg) + # apply the recommended charge change settings taken from the industry benchmarking + # + protocol_settings.alchemical_settings.explicit_charge_correction = True + protocol_settings.simulation_settings.production_length = 20 * unit.nanosecond + protocol_settings.simulation_settings.n_replicas = 22 + protocol_settings.lambda_settings.lambda_windows = 22 + + transformation_protocol = transformation_protocol.__class__( + settings=protocol_settings + ) + + return Transformation( + stateA=stateA, + stateB=stateB, + mapping=ligand_mapping_edge, + name=transformation_name, + protocol=transformation_protocol, + ) + + def __call__( self, ligands: Iterable[SmallMoleculeComponent], diff --git a/openfe/tests/data/cdk8/__init__.py b/openfe/tests/data/cdk8/__init__.py new file mode 100644 index 000000000..e69de29bb diff --git a/openfe/tests/data/cdk8/cdk8_ligands.sdf b/openfe/tests/data/cdk8/cdk8_ligands.sdf new file mode 100644 index 000000000..10c647109 --- /dev/null +++ b/openfe/tests/data/cdk8/cdk8_ligands.sdf @@ -0,0 +1,394 @@ +lig_40 + RDKit 3D + + 55 59 0 0 0 0 0 0 0 0999 V2000 + -2.1629 14.4632 -7.7736 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6358 13.6804 -7.2468 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4242 13.9183 -6.7602 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0745 12.7682 -6.1303 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1739 12.6893 -5.4058 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3405 11.6624 -5.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0071 12.9749 -6.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1432 13.3640 -4.5458 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0394 11.7936 -6.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9271 10.8145 -5.8143 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0646 12.3553 -6.9521 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3612 11.7367 -7.2677 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4353 10.4402 -7.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5291 9.8930 -8.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6843 9.8342 -8.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7212 8.8327 -8.4668 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8788 10.5137 -7.7409 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2257 9.8514 -7.9841 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.0088 10.4290 -7.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2161 8.8796 -7.4854 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5621 9.6839 -9.4431 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2465 8.6457 -9.8601 N 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4159 8.8045 -11.1975 N 0 0 0 0 0 0 0 0 0 0 0 0 + -8.9502 8.1258 -11.7289 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8273 9.9474 -11.6947 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2413 10.5449 -10.5484 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5294 11.7467 -10.7406 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0852 12.2336 -9.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.3563 12.3077 -12.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5362 13.5572 -12.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.9634 14.4904 -12.8591 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3771 13.6269 -11.4873 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5313 12.4788 -11.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9497 11.5214 -11.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4548 12.4356 -10.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1266 12.6153 -11.7432 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4575 11.8547 -11.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1916 12.4202 -12.8140 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.5271 13.9516 -11.4995 N 0 0 0 0 0 4 0 0 0 0 0 0 + -1.2173 13.9804 -10.5399 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4434 15.0961 -11.7287 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9564 16.0116 -11.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6466 15.2159 -12.7917 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7957 14.8958 -11.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6689 14.8810 -9.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4493 15.7424 -11.2583 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.0022 11.7149 -13.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.9139 12.1537 -14.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.7332 10.5264 -12.9709 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2191 10.0653 -13.8172 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8120 11.8110 -7.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.7168 12.3529 -6.9524 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5610 12.4178 -6.9739 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5187 13.4065 -6.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7052 14.0647 -12.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 11 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 1 0 + 4 9 1 0 + 5 6 1 0 + 5 7 1 0 + 5 8 1 0 + 9 10 1 0 + 9 11 2 0 + 11 12 1 0 + 12 53 1 0 + 12 13 2 0 + 13 14 1 0 + 13 15 1 0 + 15 16 1 0 + 15 17 2 0 + 17 18 1 0 + 17 51 1 0 + 18 19 1 0 + 18 20 1 0 + 18 21 1 0 + 21 26 1 0 + 21 22 2 0 + 22 23 1 0 + 23 24 1 0 + 23 25 1 0 + 25 49 1 0 + 25 26 2 0 + 26 27 1 0 + 27 28 1 0 + 27 29 2 0 + 29 30 1 0 + 29 47 1 0 + 30 31 2 0 + 30 32 1 0 + 32 44 1 0 + 32 33 1 0 + 33 34 1 0 + 33 35 1 0 + 33 36 1 0 + 36 37 1 0 + 36 38 1 0 + 36 39 1 0 + 39 40 1 0 + 39 41 1 0 + 39 55 1 0 + 41 42 1 0 + 41 43 1 0 + 41 44 1 0 + 44 45 1 0 + 44 46 1 0 + 47 48 1 0 + 47 49 2 0 + 49 50 1 0 + 51 52 1 0 + 51 53 2 0 + 53 54 1 0 +M CHG 1 39 1 +M END +> (1) +ligprep_cdk8.smi + +> (1) +28 + +> (1) +53161 + +> (1) +0 + +> (1) +W0NIM11uMW5bY0hdYyhbY0hdMSktYzJbY0hdW2NIXWMoW2NIXVtjSF0yKVtDSDJdYyhuW25IXTMpYyhjMzQpW2NIXWMoW2NIXVtjSF00KUMoPU8pTjVbQ0gyXVtDSDJdW05IXVtDSDJdW0NIMl01 + +> (1) +J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjQnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic= + +> (1) +0.98039200000000004 + +> (1) + 0.1225 + +> (1) + 0.1225 + +> (1) + 0.0001 + +> (1) + 0.1120 + +> (1) +0.234459 + +> (1) +1 + +> (1) +1 + +> (1) +S-OPLS + +> (1) +47.434600000000003 + +> (1) +1 + +> (1) +lig_40-1 + +> (1) +glide-grid_CDK8-5HNB + +> (1) +28 + +> (1) +5 + +> (1) +-10.680521562383699 + +> (1) +-0.35601738541278899 + +> (1) +-1.1062287913851501 + +> (1) +-2.42673087257679 + +> (1) +-10.792521562383699 + +> (1) +-4.2718306350450801 + +> (1) +-0.59065016807439996 + +> (1) +0 + +> (1) +-2.2052956385914499 + +> (1) +-48.461879730224602 + +> (1) +-11.060666084289601 + +> (1) +0.42590076043445002 + +> (1) +-0.068451981952531202 + +> (1) +-99.420097957526707 + +> (1) +-59.522545814514203 + +> (1) +4.2033767700195304 + +> (1) +28 + +> (1) +19 + +> (1) +0.112 + +> (1) +0.097333152874369194 + +> (1) +snapped_core_restrain + +$$$$ +lig_41 + RDKit 3D + + 55 59 0 0 0 0 0 0 0 0999 V2000 + -2.0940 14.3956 -7.8003 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6017 13.6239 -7.2266 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3906 13.8491 -6.7320 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0688 12.7144 -6.0644 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1957 12.6229 -5.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3268 11.6198 -4.9582 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0199 12.8371 -6.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2148 13.3414 -4.5452 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0674 11.7696 -6.1429 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9864 10.8164 -5.6488 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0672 12.3248 -6.8862 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3663 11.7213 -7.2183 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4422 10.4235 -7.7718 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5346 9.8737 -7.9804 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.6900 9.8316 -8.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7266 8.8351 -8.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.8851 10.5169 -7.7457 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2334 9.8517 -7.9879 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.0159 10.4377 -7.5059 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2295 8.8924 -7.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.5740 9.6595 -9.4434 C 0 0 0 0 0 0 0 0 0 0 0 0 + -8.2466 8.6100 -9.8517 N 0 0 0 0 0 0 0 0 0 0 0 0 + -8.4161 8.7528 -11.1901 N 0 0 0 0 0 0 0 0 0 0 0 0 + -8.9325 8.0540 -11.7148 H 0 0 0 0 0 0 0 0 0 0 0 0 + -7.8492 9.9034 -11.6988 C 0 0 0 0 0 0 0 0 0 0 0 0 + -7.2733 10.5152 -10.5542 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.5852 11.7254 -10.7494 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.1416 12.2127 -9.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.4115 12.2761 -12.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5980 13.5247 -12.1904 C 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0453 14.4651 -12.8445 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4365 13.5849 -11.4988 N 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9078 14.8617 -11.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8358 14.8270 -9.9235 H 0 0 0 0 0 0 0 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0 0 0 0 0 0 0 + -4.5653 12.4185 -6.9578 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5306 13.4109 -6.5337 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 11 1 0 + 2 3 2 0 + 3 4 1 0 + 4 5 1 0 + 4 9 1 0 + 5 6 1 0 + 5 7 1 0 + 5 8 1 0 + 9 10 1 0 + 9 11 2 0 + 11 12 1 0 + 12 54 1 0 + 12 13 2 0 + 13 14 1 0 + 13 15 1 0 + 15 16 1 0 + 15 17 2 0 + 17 18 1 0 + 17 52 1 0 + 18 19 1 0 + 18 20 1 0 + 18 21 1 0 + 21 26 1 0 + 21 22 2 0 + 22 23 1 0 + 23 24 1 0 + 23 25 1 0 + 25 50 1 0 + 25 26 2 0 + 26 27 1 0 + 27 28 1 0 + 27 29 2 0 + 29 30 1 0 + 29 48 1 0 + 30 31 2 0 + 30 32 1 0 + 32 45 1 0 + 32 33 1 0 + 33 34 1 0 + 33 35 1 0 + 33 36 1 0 + 36 37 1 0 + 36 38 1 0 + 36 39 1 0 + 39 40 1 0 + 39 41 1 0 + 39 42 1 0 + 42 43 1 0 + 42 44 1 0 + 42 45 1 0 + 45 46 1 0 + 45 47 1 0 + 48 49 1 0 + 48 50 2 0 + 50 51 1 0 + 52 53 1 0 + 52 54 2 0 + 54 55 1 0 +M END +> (2) +ligprep_cdk8.smi + +> (2) +29 + +> (2) +53161 + +> (2) +0 + +> (2) +W0NIM11uMW5bY0hdYyhbY0hdMSktYzJbY0hdW2NIXWMoW2NIXVtjSF0yKVtDSDJdYyhuW25IXTMpYyhjMzQpW2NIXWMoW2NIXVtjSF00KUMoPU8pTjVbQ0gyXVtDSDJdW0NIMl1bQ0gyXVtDSDJdNQ== + +> (2) +J2VwaWtfcHl0aG9uJywgJy1waHQnLCAnMC4wJywgJy1waCcsICc3LjQnLCAnLXRuJywgJzgnLCAnLW1hJywgJzUwMCcsICctaW1hZScsICc8aW5maWxlLm1hZT4nLCAnLW9tYWUnLCAnPG91dGZpbGUubWFlPic= + +> (2) +1 + +> (2) + 0.0001 + +> (2) + 0.0000 + +> int: + """ + Return the difference in formal charge between stateA and stateB defined as (formal charge A - formal charge B) + + Parameters + ---------- + mapping: LigandAtomMapping + The mapping between the end states A and B. + + Returns + ------- + int: + The difference in formal charge between the end states. + """ + from rdkit import Chem + charge_a = Chem.rdmolops.GetFormalCharge(mapping.componentA.to_rdkit()) + charge_b = Chem.rdmolops.GetFormalCharge(mapping.componentB.to_rdkit()) + return charge_a - charge_b diff --git a/openfecli/tests/commands/test_plan_rbfe_network.py b/openfecli/tests/commands/test_plan_rbfe_network.py index 2fc4a9947..19555691e 100644 --- a/openfecli/tests/commands/test_plan_rbfe_network.py +++ b/openfecli/tests/commands/test_plan_rbfe_network.py @@ -10,6 +10,9 @@ plan_rbfe_network, plan_rbfe_network_main, ) +from gufe import AlchemicalNetwork +from gufe.tokenization import JSON_HANDLER +import json @pytest.fixture(scope='session') @@ -149,6 +152,43 @@ def test_plan_rbfe_network_cofactors(eg5_files): assert result.exit_code == 0 +@pytest.fixture +def cdk8_files(): + with resources.files("openfe.tests.data.cdk8") as p: + pdb_path = str(p.joinpath("cdk8_protein.pdb")) + lig_path = str(p.joinpath("cdk8_ligands.sdf")) + + yield pdb_path, lig_path + +def test_plan_rbfe_network_charge_changes(cdk8_files): + """ + Make sure the protocol settings are changed and a warning is printed when we plan a network + with a net charge change. + """ + runner = CliRunner() + + args = [ + '-p', cdk8_files[0], + '-M', cdk8_files[1], + ] + + with runner.isolated_filesystem(): + with pytest.warns(UserWarning, match="Charge changing transformation between ligands lig_40 and lig_41"): + result = runner.invoke(plan_rbfe_network, args) + + print(result.output) + assert result.exit_code == 0 + # load the transformations and check the settings + network = AlchemicalNetwork.from_dict( + json.load(open("alchemicalNetwork/alchemicalNetwork.json"), cls=JSON_HANDLER.decoder) + ) + for edge in network.edges: + settings = edge.protocol.settings + assert settings.alchemical_settings.explicit_charge_correction is True + assert settings.simulation_settings.production_length.m == 20.0 + assert settings.simulation_settings.n_replicas == 22 + assert settings.lambda_settings.lambda_windows == 22 + @pytest.fixture def custom_yaml_settings(): From 38edee643548722ee896699e3cb7451446a023fe Mon Sep 17 00:00:00 2001 From: Josh Horton Date: Tue, 17 Dec 2024 11:32:37 +0000 Subject: [PATCH 2/6] clean up imports and copied code --- .../relative_alchemical_network_planner.py | 5 ++--- openfecli/tests/commands/test_plan_rbfe_network.py | 1 - 2 files changed, 2 insertions(+), 4 deletions(-) diff --git a/openfe/setup/alchemical_network_planner/relative_alchemical_network_planner.py b/openfe/setup/alchemical_network_planner/relative_alchemical_network_planner.py index fbf8a5a25..526651488 100644 --- a/openfe/setup/alchemical_network_planner/relative_alchemical_network_planner.py +++ b/openfe/setup/alchemical_network_planner/relative_alchemical_network_planner.py @@ -3,6 +3,7 @@ import abc import copy from typing import Iterable, Callable, Type, Optional +import warnings from gufe import ( Protocol, @@ -15,6 +16,7 @@ SmallMoleculeComponent, ProteinComponent, SolventComponent, LigandNetwork, ) +from openff.units import unit from .abstract_alchemical_network_planner import ( @@ -327,13 +329,10 @@ def _build_transformation( """ transformation_name = self.name + "_" + stateA.name + "_" + stateB.name - # Todo: Another dirty hack! - START protocol_settings = transformation_protocol.settings.unfrozen_copy() if "vacuum" in transformation_name: protocol_settings.forcefield_settings.nonbonded_method = "nocutoff" elif get_alchemical_charge_difference(ligand_mapping_edge) != 0: - from openff.units import unit - import warnings wmsg = ("Charge changing transformation between ligands " f"{ligand_mapping_edge.componentA.name} and {ligand_mapping_edge.componentB.name}. " "A more expensive protocol with 22 lambda windows, sampled " diff --git a/openfecli/tests/commands/test_plan_rbfe_network.py b/openfecli/tests/commands/test_plan_rbfe_network.py index 19555691e..904b0e4ee 100644 --- a/openfecli/tests/commands/test_plan_rbfe_network.py +++ b/openfecli/tests/commands/test_plan_rbfe_network.py @@ -176,7 +176,6 @@ def test_plan_rbfe_network_charge_changes(cdk8_files): with pytest.warns(UserWarning, match="Charge changing transformation between ligands lig_40 and lig_41"): result = runner.invoke(plan_rbfe_network, args) - print(result.output) assert result.exit_code == 0 # load the transformations and check the settings network = AlchemicalNetwork.from_dict( From 5a32ba137051f32b57c820db6935bc7b827c727e Mon Sep 17 00:00:00 2001 From: Josh Horton Date: Wed, 18 Dec 2024 10:41:54 +0000 Subject: [PATCH 3/6] change imports --- openfe/utils/ligand_utils.py | 7 ++----- 1 file changed, 2 insertions(+), 5 deletions(-) diff --git a/openfe/utils/ligand_utils.py b/openfe/utils/ligand_utils.py index 171b2746a..d20415d8e 100644 --- a/openfe/utils/ligand_utils.py +++ b/openfe/utils/ligand_utils.py @@ -1,9 +1,6 @@ -from typing import TYPE_CHECKING +from gufe import LigandAtomMapping -if TYPE_CHECKING: - from gufe import LigandAtomMapping - -def get_alchemical_charge_difference(mapping: "LigandAtomMapping") -> int: +def get_alchemical_charge_difference(mapping: LigandAtomMapping) -> int: """ Return the difference in formal charge between stateA and stateB defined as (formal charge A - formal charge B) From 789a9f90a6dd086b66dafb292b4000975a431bfa Mon Sep 17 00:00:00 2001 From: Josh Horton Date: Wed, 18 Dec 2024 17:07:38 +0000 Subject: [PATCH 4/6] zip new test files --- openfe/tests/data/cdk8.zip | Bin 0 -> 215571 bytes openfe/tests/data/cdk8/__init__.py | 0 openfe/tests/data/cdk8/cdk8_ligands.sdf | 394 - openfe/tests/data/cdk8/cdk8_protein.pdb | 11156 ---------------- .../tests/commands/test_plan_rbfe_network.py | 10 +- 5 files changed, 6 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-1,394 +0,0 @@ -lig_40 - RDKit 3D - - 55 59 0 0 0 0 0 0 0 0999 V2000 - -2.1629 14.4632 -7.7736 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.6358 13.6804 -7.2468 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.4242 13.9183 -6.7602 N 0 0 0 0 0 0 0 0 0 0 0 0 - -0.0745 12.7682 -6.1303 N 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1739 12.6893 -5.4058 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.3405 11.6624 -5.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2.0071 12.9749 -6.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1432 13.3640 -4.5458 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.0394 11.7936 -6.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.9271 10.8145 -5.8143 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.0646 12.3553 -6.9521 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.3612 11.7367 -7.2677 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.4353 10.4402 -7.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.5291 9.8930 -8.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.6843 9.8342 -8.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.7212 8.8327 -8.4668 H 0 0 0 0 0 0 0 0 0 0 0 0 - -5.8788 10.5137 -7.7409 C 0 0 0 0 0 0 0 0 0 0 0 0 - -7.2257 9.8514 -7.9841 C 0 0 0 0 0 0 0 0 0 0 0 0 - -8.0088 10.4290 -7.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 - -7.2161 8.8796 -7.4854 H 0 0 0 0 0 0 0 0 0 0 0 0 - -7.5621 9.6839 -9.4431 C 0 0 0 0 0 0 0 0 0 0 0 0 - -8.2465 8.6457 -9.8601 N 0 0 0 0 0 0 0 0 0 0 0 0 - -8.4159 8.8045 -11.1975 N 0 0 0 0 0 0 0 0 0 0 0 0 - -8.9502 8.1258 -11.7289 H 0 0 0 0 0 0 0 0 0 0 0 0 - -7.8273 9.9474 -11.6947 C 0 0 0 0 0 0 0 0 0 0 0 0 - -7.2413 10.5449 -10.5484 C 0 0 0 0 0 0 0 0 0 0 0 0 - -6.5294 11.7467 -10.7406 C 0 0 0 0 0 0 0 0 0 0 0 0 - -6.0852 12.2336 -9.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 - -6.3563 12.3077 -12.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 - -5.5362 13.5572 -12.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 - -5.9634 14.4904 -12.8591 O 0 0 0 0 0 0 0 0 0 0 0 0 - -4.3771 13.6269 -11.4873 N 0 0 0 0 0 0 0 0 0 0 0 0 - -3.5313 12.4788 -11.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.9497 11.5214 -11.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.4548 12.4356 -10.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.1266 12.6153 -11.7432 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.4575 11.8547 -11.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.1916 12.4202 -12.8140 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.5271 13.9516 -11.4995 N 0 0 0 0 0 4 0 0 0 0 0 0 - -1.2173 13.9804 -10.5399 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.4434 15.0961 -11.7287 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.9564 16.0116 -11.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.6466 15.2159 -12.7917 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.7957 14.8958 -11.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.6689 14.8810 -9.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.4493 15.7424 -11.2583 H 0 0 0 0 0 0 0 0 0 0 0 0 - -7.0022 11.7149 -13.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 - -6.9139 12.1537 -14.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 - -7.7332 10.5264 -12.9709 C 0 0 0 0 0 0 0 0 0 0 0 0 - -8.2191 10.0653 -13.8172 H 0 0 0 0 0 0 0 0 0 0 0 0 - -5.8120 11.8110 -7.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 - -6.7168 12.3529 -6.9524 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.5610 12.4178 -6.9739 C 0 0 0 0 0 0 0 0 0 0 0 0 - -4.5187 13.4065 -6.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.7052 14.0647 -12.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 - 2 11 1 0 - 2 3 2 0 - 3 4 1 0 - 4 5 1 0 - 4 9 1 0 - 5 6 1 0 - 5 7 1 0 - 5 8 1 0 - 9 10 1 0 - 9 11 2 0 - 11 12 1 0 - 12 53 1 0 - 12 13 2 0 - 13 14 1 0 - 13 15 1 0 - 15 16 1 0 - 15 17 2 0 - 17 18 1 0 - 17 51 1 0 - 18 19 1 0 - 18 20 1 0 - 18 21 1 0 - 21 26 1 0 - 21 22 2 0 - 22 23 1 0 - 23 24 1 0 - 23 25 1 0 - 25 49 1 0 - 25 26 2 0 - 26 27 1 0 - 27 28 1 0 - 27 29 2 0 - 29 30 1 0 - 29 47 1 0 - 30 31 2 0 - 30 32 1 0 - 32 44 1 0 - 32 33 1 0 - 33 34 1 0 - 33 35 1 0 - 33 36 1 0 - 36 37 1 0 - 36 38 1 0 - 36 39 1 0 - 39 40 1 0 - 39 41 1 0 - 39 55 1 0 - 41 42 1 0 - 41 43 1 0 - 41 44 1 0 - 44 45 1 0 - 44 46 1 0 - 47 48 1 0 - 47 49 2 0 - 49 50 1 0 - 51 52 1 0 - 51 53 2 0 - 53 54 1 0 -M CHG 1 39 1 -M END -> (1) -ligprep_cdk8.smi - -> (1) -28 - -> (1) -53161 - -> (1) -0 - -> (1) -W0NIM11uMW5bY0hdYyhbY0hdMSktYzJbY0hdW2NIXWMoW2NIXVtjSF0yKVtDSDJdYyhuW25IXTMpYyhjMzQpW2NIXWMoW2NIXVtjSF00KUMoPU8pTjVbQ0gyXVtDSDJdW05IXVtDSDJdW0NIMl01 - -> (1) 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z0(UPMXc;*Kz~{FTsw6MfMD|b=m=o2X^HLXnPljelKQGI05uZ8>z9C`YtR}#f-VT!4 z;VrpA6D^&dMVLFP0Q|>~M7Hte>$A(N%*c zMT6g?5j$>NlbBWq!)`X2edQ#&3`YmtJV$3EV%Soz7Nlw=_|JB2uGKQNi!^w4Q;dbOk6sygIE zu|39}&o722RO}$bnPEAbtf-hoS^RZM3e7~x%-L*8O2h!1pyYbgT$cO84ZqZ1DuP}Y zWEaJT8`dMbim<2)a^(*Vx&yl!sA=dk)MpL5oZ?be=Xx^>TQlaW(2&>PV+*Ww*C{+7 z-|R;_BGp75E6lv#&pZ~Ic@K1c%sBHtOd2q)3U94PsRGzJIqurdG`0Oqs+z&m5$3F2Ra Date: Thu, 19 Dec 2024 11:08:00 +0000 Subject: [PATCH 6/6] add news --- news/cli_adaptive_charge_settings.rst | 23 +++++++++++++++++++++++ 1 file changed, 23 insertions(+) create mode 100644 news/cli_adaptive_charge_settings.rst diff --git a/news/cli_adaptive_charge_settings.rst b/news/cli_adaptive_charge_settings.rst new file mode 100644 index 000000000..fbe7d5120 --- /dev/null +++ b/news/cli_adaptive_charge_settings.rst @@ -0,0 +1,23 @@ +**Added:** + +* + +**Changed:** + +* Networks planned using the CLI will now automatically use an extended protocol for transformations involving a net charge change `PR#1053 `_ + +**Deprecated:** + +* + +**Removed:** + +* + +**Fixed:** + +* + +**Security:** + +*