diff options
| author | Christoph Helma <helma@in-silico.ch> | 2016-04-14 19:43:24 +0200 |
|---|---|---|
| committer | Christoph Helma <helma@in-silico.ch> | 2016-04-14 19:43:24 +0200 |
| commit | 753fcc204d93d86c76860bee6e2f7d0468c3c940 (patch) | |
| tree | 30fc9980de8b298ee57199c9b540408019a8976c /lib/compound.rb | |
| parent | 64f1f32ced77afb278bdb7c27397c5299a73675c (diff) | |
features/toxicities fixed
Diffstat (limited to 'lib/compound.rb')
| -rw-r--r-- | lib/compound.rb | 6 |
1 files changed, 2 insertions, 4 deletions
diff --git a/lib/compound.rb b/lib/compound.rb index 7895619..55cd482 100644 --- a/lib/compound.rb +++ b/lib/compound.rb @@ -17,8 +17,6 @@ module OpenTox field :sdf_id, type: BSON::ObjectId field :fingerprints, type: Hash, default: {} field :default_fingerprint_size, type: Integer - # TODO separate between physchem, bio and tox - field :features, type: Hash, default: {} index({smiles: 1}, {unique: true}) @@ -291,7 +289,7 @@ module OpenTox candidate_fingerprint = compound.fingerprint params[:type] sim = (query_fingerprint & candidate_fingerprint).size/(query_fingerprint | candidate_fingerprint).size.to_f feature_values = training_dataset.values(compound,prediction_feature) - neighbors << {"_id" => compound.id, "features" => {prediction_feature.id.to_s => feature_values}, "tanimoto" => sim} if sim >= params[:min_sim] + neighbors << {"_id" => compound.id, "toxicities" => {prediction_feature.id.to_s => feature_values}, "tanimoto" => sim} if sim >= params[:min_sim] end neighbors.sort!{|a,b| b["tanimoto"] <=> a["tanimoto"]} end @@ -332,7 +330,7 @@ module OpenTox 'in' => {'$divide' => ['$$common', {'$subtract' => [{'$add' => [default_fingerprint_size, '$default_fingerprint_size']}, '$$common']}]} }}, '_id' => 1, - 'features' => 1, + 'toxicities' => 1, 'dataset_ids' => 1 }}, {'$match' => {'tanimoto' => {'$gte' => params[:min_sim]}}}, |