diff options
author | Christoph Helma <helma@in-silico.ch> | 2011-03-28 18:44:13 +0200 |
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committer | Christoph Helma <helma@in-silico.ch> | 2011-03-28 18:44:13 +0200 |
commit | a31facccdff1c6b47b872263f202fb706c10f540 (patch) | |
tree | 5ae584e60b738d02ec43f02e0a62083522cd9681 | |
parent | 3232b05dbcb4878c3ec0e82393035987ff1f79a5 (diff) | |
parent | 640f0f690a1e4427c5ba7e82d3aa587b25c98b29 (diff) |
Merge branch 'hotfix/v1.0.5'v1.0.5
-rw-r--r-- | fminer.rb | 95 |
1 files changed, 50 insertions, 45 deletions
@@ -1,6 +1,7 @@ ENV['FMINER_SMARTS'] = 'true' ENV['FMINER_NO_AROMATIC'] = 'true' ENV['FMINER_PVALUES'] = 'true' +ENV['FMINER_SILENT'] = 'true' @@bbrc = Bbrc::Bbrc.new @@last = Last::Last.new @@ -118,29 +119,31 @@ post '/fminer/bbrc/?' do next end entry.each do |feature,values| - values.each do |value| - if value.nil? - LOGGER.warn "No #{feature} activiity for #{compound.to_s}." - else - case value.to_s - when "true" - nr_active += 1 - activity = 1 - when "false" - nr_inactive += 1 - activity = 0 + if feature == prediction_feature + values.each do |value| + if value.nil? + LOGGER.warn "No #{feature} activiity for #{compound.to_s}." else - activity = value.to_f - @@bbrc.SetRegression(true) - end - begin - @@bbrc.AddCompound(smiles,id) - @@bbrc.AddActivity(activity, id) - all_activities[id]=activity # DV: insert global information - compounds[id] = compound - id += 1 - rescue - LOGGER.warn "Could not add " + smiles + "\t" + value.to_s + " to fminer" + case value.to_s + when "true" + nr_active += 1 + activity = 1 + when "false" + nr_inactive += 1 + activity = 0 + else + activity = value.to_f + @@bbrc.SetRegression(true) + end + begin + @@bbrc.AddCompound(smiles,id) + @@bbrc.AddActivity(activity, id) + all_activities[id]=activity # DV: insert global information + compounds[id] = compound + id += 1 + rescue + LOGGER.warn "Could not add " + smiles + "\t" + value.to_s + " to fminer" + end end end end @@ -275,30 +278,32 @@ post '/fminer/last/?' do next end entry.each do |feature,values| - values.each do |value| - if value.nil? - LOGGER.warn "No #{feature} activiity for #{compound.to_s}." - else - case value.to_s - when "true" - nr_active += 1 - activity = 1 - when "false" - nr_inactive += 1 - activity = 0 + if feature == prediction_feature + values.each do |value| + if value.nil? + LOGGER.warn "No #{feature} activiity for #{compound.to_s}." else - activity = value.to_f - @@last.SetRegression(true) - end - begin - @@last.AddCompound(smiles,id) - @@last.AddActivity(activity, id) - all_activities[id]=activity # DV: insert global information - compounds[id] = compound - smi[id] = smiles # AM LAST: changed this to store SMILES. - id += 1 - rescue - LOGGER.warn "Could not add " + smiles + "\t" + value.to_s + " to fminer" + case value.to_s + when "true" + nr_active += 1 + activity = 1 + when "false" + nr_inactive += 1 + activity = 0 + else + activity = value.to_f + @@last.SetRegression(true) + end + begin + @@last.AddCompound(smiles,id) + @@last.AddActivity(activity, id) + all_activities[id]=activity # DV: insert global information + compounds[id] = compound + smi[id] = smiles # AM LAST: changed this to store SMILES. + id += 1 + rescue + LOGGER.warn "Could not add " + smiles + "\t" + value.to_s + " to fminer" + end end end end |