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Deal with ambiguity in TargetResolver where a mass-only molecule had very small differences in iRT library and document… #3168

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Merged
merged 3 commits into from
Sep 25, 2024
Merged

Deal with ambiguity in TargetResolver where a mass-only molecule had very small differences in iRT library and document… #3168

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fe674a9
Deal with a case where a mass-only molecule had very small difference…
bspratt Sep 24, 2024
50eb47f
more consistent normalization per Nick suggestion
bspratt Sep 24, 2024
77012fb
Merge branch 'master' into Skyline/work/20240924_target_resolver_tiny…
bspratt Sep 24, 2024
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8 changes: 4 additions & 4 deletions pwiz_tools/Skyline/Model/TargetResolver.cs
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Original file line number Diff line number Diff line change
Expand Up @@ -35,7 +35,9 @@ public class TargetResolver

public TargetResolver(IEnumerable<Target> targetsEnum)
{
var targets = targetsEnum.ToArray();
var targets = targetsEnum.Select(t => t.ToSerializableString())
.Distinct()
.Select(Target.FromSerializableString).ToArray(); // Normalizes masses (e.g. "344.300548579909" vs "344.300548580")

// For molecules allow lookup by formula, InChIKey etc in addition to display name
var accessions = new HashSet<Tuple<string, Target>>();
Expand Down Expand Up @@ -82,9 +84,7 @@ public TargetResolver(IEnumerable<Target> targetsEnum)
}
else
{
_targetsByName = targets.Select(t => t.ToSerializableString())
.Distinct()
.Select(Target.FromSerializableString).ToLookup(GetTargetDisplayName);
_targetsByName = targets.ToLookup(GetTargetDisplayName);
}

}
Expand Down