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Make MST network test deterministic #1046

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Merged
jthorton merged 1 commit into from
Dec 12, 2024
Merged

Make MST network test deterministic #1046

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38 changes: 34 additions & 4 deletions openfe/tests/setup/test_network_planning.py
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Original file line number Diff line number Diff line change
Expand Up @@ -273,10 +273,21 @@ def scorer(mapping):
def minimal_spanning_network(toluene_vs_others, lomap_old_mapper):
toluene, others = toluene_vs_others

mappers = [BadMapper(), lomap_old_mapper]
mappers = [lomap_old_mapper]

def scorer(mapping):
return len(mapping.componentA_to_componentB)
"""Scores are designed to give the same mst everytime"""
scores = {
# MST edges
('1,3,7-trimethylnaphthalene', '2,6-dimethylnaphthalene'): 3,
('1-butyl-4-methylbenzene', '2-methyl-6-propylnaphthalene'): 3,
('2,6-dimethylnaphthalene', '2-methyl-6-propylnaphthalene'): 3,
('2,6-dimethylnaphthalene', '2-methylnaphthalene'): 3,
('2,6-dimethylnaphthalene', '2-naftanol'): 3,
('2,6-dimethylnaphthalene', 'methylcyclohexane'): 3,
('2,6-dimethylnaphthalene', 'toluene'): 3,
}
return scores.get((mapping.componentA.name, mapping.componentB.name), 1)

network = openfe.setup.ligand_network_planning.generate_minimal_spanning_network(
ligands=others + [toluene],
Expand Down Expand Up @@ -345,10 +356,29 @@ def scorer(mapping):
def minimal_redundant_network(toluene_vs_others, lomap_old_mapper):
toluene, others = toluene_vs_others

mappers = [BadMapper(), lomap_old_mapper]
mappers = [lomap_old_mapper]

def scorer(mapping):
return len(mapping.componentA_to_componentB)
"""Scores are designed to give the same mst everytime"""
scores = {
# MST edges
('1,3,7-trimethylnaphthalene', '2,6-dimethylnaphthalene'): 3,
('1-butyl-4-methylbenzene', '2-methyl-6-propylnaphthalene'): 3,
('2,6-dimethylnaphthalene', '2-methyl-6-propylnaphthalene'): 3,
('2,6-dimethylnaphthalene', '2-methylnaphthalene'): 3,
('2,6-dimethylnaphthalene', '2-naftanol'): 3,
('2,6-dimethylnaphthalene', 'methylcyclohexane'): 3,
('2,6-dimethylnaphthalene', 'toluene'): 3,
# MST redundant edges
('1,3,7-trimethylnaphthalene', '2-methyl-6-propylnaphthalene'): 2,
('1-butyl-4-methylbenzene', '2,6-dimethylnaphthalene'): 2,
('1-butyl-4-methylbenzene', 'toluene'): 2,
('2-methyl-6-propylnaphthalene', '2-methylnaphthalene'): 2,
('2-methylnaphthalene', '2-naftanol'): 2,
('2-methylnaphthalene', 'methylcyclohexane'): 2,
('2-methylnaphthalene', 'toluene'): 2,
}
return scores.get((mapping.componentA.name, mapping.componentB.name), 1)

network = openfe.setup.ligand_network_planning.generate_minimal_redundant_network(
ligands=others + [toluene],
Expand Down
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