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| author | Christoph Helma <helma@in-silico.ch> | 2015-08-13 11:56:40 +0200 |
|---|---|---|
| committer | Christoph Helma <helma@in-silico.ch> | 2015-08-13 12:04:52 +0200 |
| commit | 6ab86c253ba0eb79b9e6a20effa2d18626accf2b (patch) | |
| tree | 508eef99b34eb495493444663af2dd72e138bba6 /lib/neighbor.rb | |
| parent | b7cd3ebbb858a8891c35c45896f1bdd525f3534e (diff) | |
OpenBabel can (canonical smiles) instead of inchi as internal identifier to avoid OpenBabel InChi bug.
Diffstat (limited to 'lib/neighbor.rb')
| -rw-r--r-- | lib/neighbor.rb | 2 |
1 files changed, 1 insertions, 1 deletions
diff --git a/lib/neighbor.rb b/lib/neighbor.rb index a2c28d4..d849cbf 100644 --- a/lib/neighbor.rb +++ b/lib/neighbor.rb @@ -8,7 +8,7 @@ module OpenTox def self.fminer_similarity compound, params feature_dataset = Dataset.find params[:feature_dataset_id] - query_fingerprint = Algorithm::Descriptor.smarts_match(compound, feature_dataset.features.collect{|f| f.smarts} ) + query_fingerprint = Algorithm::Descriptor.smarts_match(compound, feature_dataset.features) neighbors = [] # find neighbors |