diff options
Diffstat (limited to 'fminer.rb')
| -rw-r--r-- | fminer.rb | 34 |
1 files changed, 31 insertions, 3 deletions
@@ -334,10 +334,20 @@ post '/fminer/bbrc/?' do end # Add fminer results to feature dataset along owd + all_compounds_owd = @@fminer.training_dataset.compounds.collect { |v| + times_in_fminer_compounds_owd = fminer_compounds_owd.count(v) + times_in_fminer_compounds_owd == 0 ? v : Array.new(times_in_fminer_compounds_owd,v) + }.flatten + if (params[:complete_entries] == "true") + all_compounds_owd.each { |compound| + feature_dataset.add_compound(compound) # add compounds *in order* + } + end + which_row = @@fminer.training_dataset.compounds.inject({}) { |h,id| h[id]=0; h } unused_compounds = fminer_compounds_owd - fminer_results.keys (fminer_compounds_owd - unused_compounds).each { |compound| - feature_dataset.add_compound(compound) # add compounds *in order* + feature_dataset.add_compound(compound) unless (params[:complete_entries] == "true") fminer_results[compound].each { |feature, values| feature_dataset.add( compound, feature, values[which_row[compound]] ) } @@ -617,7 +627,16 @@ post '/fminer/last/?' do matches, counts, used_compounds = lu.match_rb(@@fminer.smi,smarts,hit_count,complete_entries) # creates instantiations # Collect compounds, in order with duplicates (owd) and put in dataset - used_compounds.each { |idx| feature_dataset.add_compound(@@fminer.compounds[idx]) } + fminer_compounds_owd = used_compounds.collect { |idx| @@fminer.compounds[idx] } + if (complete_entries) + all_compounds_owd = @@fminer.training_dataset.compounds.collect { |v| + times_in_fminer_compounds_owd = fminer_compounds_owd.count(v) + times_in_fminer_compounds_owd == 0 ? v : Array.new(times_in_fminer_compounds_owd,v) + }.flatten + all_compounds_owd.each { |compound| feature_dataset.add_compound(compound) } + else + fminer_compounds_owd.each { |compound| feature_dataset.add_compound(compound) } + end matches.each do |smarts, ids| metadata = calc_metadata (smarts, ids, counts[smarts], @@last, nil, value_map, params) @@ -687,7 +706,16 @@ post '/fminer/:method/match?' do matches, counts, used_compounds = LU.new.match_rb(@@fminer.smi, smarts, hit_count, complete_entries) if smarts.size>0 # Collect compounds, in order with duplicates (owd) and put in dataset - used_compounds.each { |idx| feature_dataset.add_compound(@@fminer.compounds[idx]) } + fminer_compounds_owd = used_compounds.collect { |idx| @@fminer.compounds[idx] } + if (complete_entries) + all_compounds_owd = @@fminer.training_dataset.compounds.collect { |v| + times_in_fminer_compounds_owd = fminer_compounds_owd.count(v) + times_in_fminer_compounds_owd == 0 ? v : Array.new(times_in_fminer_compounds_owd,v) + }.flatten + all_compounds_owd.each { |compound| feature_dataset.add_compound(compound) } + else + fminer_compounds_owd.each { |compound| feature_dataset.add_compound(compound) } + end matches.each do |smarts, ids| metadata = calc_metadata (smarts, ids, counts[smarts], @@last, feature_dataset.uri, value_map, params) |