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Fix TYK2 example network tests #1047

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Merged
atravitz merged 2 commits into from
Dec 12, 2024
Merged

Fix TYK2 example network tests #1047

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9c5da6d
fix tyk2 example test
jthorton Dec 12, 2024
224068d
Merge branch 'main' into tyk2_fix
jthorton Dec 12, 2024
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15 changes: 9 additions & 6 deletions openfecli/tests/test_rbfe_tutorial.py
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Original file line number Diff line number Diff line change
Expand Up @@ -4,6 +4,7 @@
- runs plan_rbfe_network with tyk2 inputs and checks the network created
- mocks the calculations and performs gathers on the mocked outputs
"""
import os

import pytest
from importlib import resources
Expand Down Expand Up @@ -43,12 +44,12 @@ def expected_transformations():
'easy_rbfe_lig_ejm_42_complex_lig_ejm_50_complex.json',
'easy_rbfe_lig_ejm_42_solvent_lig_ejm_43_solvent.json',
'easy_rbfe_lig_ejm_42_solvent_lig_ejm_50_solvent.json',
'easy_rbfe_lig_ejm_46_complex_lig_jmc_27_complex.json',
'easy_rbfe_lig_ejm_46_solvent_lig_jmc_27_solvent.json',
'easy_rbfe_lig_ejm_46_solvent_lig_jmc_23_solvent.json',
'easy_rbfe_lig_ejm_46_complex_lig_jmc_23_complex.json',
'easy_rbfe_lig_jmc_23_complex_lig_jmc_27_complex.json',
'easy_rbfe_lig_jmc_23_solvent_lig_jmc_27_solvent.json',
'easy_rbfe_lig_jmc_27_complex_lig_jmc_28_complex.json',
'easy_rbfe_lig_jmc_27_solvent_lig_jmc_28_solvent.json']
'easy_rbfe_lig_jmc_23_solvent_lig_jmc_28_solvent.json',
'easy_rbfe_lig_jmc_23_complex_lig_jmc_28_complex.json']


def test_plan_tyk2(tyk2_ligands, tyk2_protein, expected_transformations):
Expand All @@ -64,6 +65,8 @@ def test_plan_tyk2(tyk2_ligands, tyk2_protein, expected_transformations):
for f in expected_transformations:
assert path.exists(
path.join('alchemicalNetwork/transformations', f))
# make sure these are the only transforms
assert len(os.listdir("alchemicalNetwork/transformations")) == len(expected_transformations)


@pytest.fixture
Expand Down Expand Up @@ -94,9 +97,9 @@ def ref_gather():
lig_ejm_31\tlig_ejm_50\t0.0\t0.0
lig_ejm_42\tlig_ejm_43\t0.0\t0.0
lig_ejm_42\tlig_ejm_50\t0.0\t0.0
lig_ejm_46\tlig_jmc_27\t0.0\t0.0
lig_ejm_46\tlig_jmc_23\t0.0\t0.0
lig_jmc_23\tlig_jmc_27\t0.0\t0.0
lig_jmc_27\tlig_jmc_28\t0.0\t0.0
lig_jmc_23\tlig_jmc_28\t0.0\t0.0
"""


Expand Down
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