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| author | David Vorgrimmler <vorgrimmlerdavid@gmx.de> | 2012-04-18 14:27:41 +0200 |
|---|---|---|
| committer | David Vorgrimmler <vorgrimmlerdavid@gmx.de> | 2012-04-18 14:27:41 +0200 |
| commit | ad7cd1120e982253ecf0b515cc90dd0e45267685 (patch) | |
| tree | fc1041c8d33d88dd40c51df780254925919836a1 | |
| parent | 3bcc5faba7c72ec9d7efc9a80e1f28ccbe9cc54f (diff) | |
Improved compounds comparison in lookuppc_unified_from_jl
| -rw-r--r-- | lib/algorithm.rb | 2 | ||||
| -rw-r--r-- | lib/compound.rb | 5 |
2 files changed, 4 insertions, 3 deletions
diff --git a/lib/algorithm.rb b/lib/algorithm.rb index 4f18d89..8d661b5 100644 --- a/lib/algorithm.rb +++ b/lib/algorithm.rb @@ -78,7 +78,7 @@ module OpenTox def add_fminer_data(fminer_instance, value_map) id = 1 # fminer start id is not 0 - @training_dataset.data_entries.each do |compound,entry| + @training_dataset.data_entries.each do |compound,entry| #order of compounds does not influence result begin smiles = OpenTox::Compound.smiles(compound.to_s) rescue diff --git a/lib/compound.rb b/lib/compound.rb index 770f1b5..b180b15 100644 --- a/lib/compound.rb +++ b/lib/compound.rb @@ -246,8 +246,9 @@ module OpenTox ds = OpenTox::Dataset.find(feature_dataset_uri,subjectid) #entry = ds.data_entries[self.uri] entry = nil - ds.data_entries.each { |c_uri, values| - if c_uri.split('/compound/').last == self.to_inchi + ds.data_entries.each { |c_uri, values| + compound = OpenTox::Compound.new(c_uri) + if compound.to_inchi == self.to_inchi # Compare compounds by InChI entry = ds.data_entries[c_uri] break end |