module OpenTox class Nanoparticle < Substance include OpenTox field :core, type: String field :coating, type: Array, default: [] field :bundles, type: Array, default: [] def nanoparticle_neighbors params Dataset.find(params[:training_dataset_id]).nanoparticles.collect{|np| {"_id" => np.id, "tanimoto" => 1}} end def add_feature feature, value case feature.category when "P-CHEM" physchem_descriptors[feature.id.to_s] ||= [] physchem_descriptors[feature.id.to_s] << value physchem_descriptors[feature.id.to_s].uniq! when "TOX" toxicities[feature.id.to_s] ||= [] toxicities[feature.id.to_s] << value toxicities[feature.id.to_s].uniq! else warn "Unknown feature type '#{feature.category}'. Value '#{value}' not inserted." end save end def parse_ambit_value feature, v v.delete "unit" # TODO: mmol/log10 conversion if v.keys == ["textValue"] add_feature feature, v["textValue"] elsif v.keys == ["loValue"] add_feature feature, v["loValue"] elsif v.keys.size == 2 and v["errorValue"] add_feature feature, v["loValue"] warn "Ignoring errorValue '#{v["errorValue"]}' for '#{feature.name}'." elsif v.keys.size == 2 and v["loQualifier"] == "mean" add_feature feature, v["loValue"] warn "'#{feature.name}' is a mean value. Original data is not available." elsif v.keys.size == 2 and v["loQualifier"] #== ">=" warn "Only min value available for '#{feature.name}', entry ignored" elsif v.keys.size == 2 and v["upQualifier"] #== ">=" warn "Only max value available for '#{feature.name}', entry ignored" elsif v.keys.size == 3 and v["loValue"] and v["loQualifier"].nil? and v["upQualifier"].nil? add_feature feature, v["loValue"] warn "loQualifier and upQualifier are empty." elsif v.keys.size == 3 and v["loValue"] and v["loQualifier"] == "" and v["upQualifier"] == "" add_feature feature, v["loValue"] warn "loQualifier and upQualifier are empty." elsif v.keys.size == 4 and v["loValue"] and v["loQualifier"].nil? and v["upQualifier"].nil? add_feature feature, v["loValue"] warn "loQualifier and upQualifier are empty." elsif v.size == 4 and v["loQualifier"] and v["upQualifier"] and v["loValue"] and v["upValue"] add_feature feature, [v["loValue"],v["upValue"]].mean warn "Using mean value of range #{v["loValue"]} - #{v["upValue"]} for '#{feature.name}'. Original data is not available." elsif v.size == 4 and v["loQualifier"] == "mean" and v["errorValue"] warn "'#{feature.name}' is a mean value. Original data is not available. Ignoring errorValue '#{v["errorValue"]}' for '#{feature.name}'." add_feature feature, v["loValue"] elsif v == {} # do nothing else warn "Cannot parse Ambit eNanoMapper value '#{v}' for feature '#{feature.name}'." end end end end