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 end def add_feature feature, value if feature.source.match /property\/P-CHEM/ physchem_descriptors[feature.id.to_s] ||= [] physchem_descriptors[feature.id.to_s] << value elsif feature.source.match /property\/TOX/ toxicities[feature.id.to_s] ||= [] toxicities[feature.id.to_s] << value else warn "Unknown feature type '#{feature.source}'. Value '#{value}' not inserted." end end def parse_ambit_value feature, v # TODO: units, mmol/log10 conversion if v.keys == ["loValue"] #if v["loValue"].numeric? add_feature feature, v["loValue"] #else #warn "'#{v["loValue"]}' is not a numeric value, entry ignored." #end elsif v.keys.size == 2 and v["loQualifier"] == "mean" #add_feature feature, {:mean => v["loValue"]} 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"] #== ">=" #add_feature feature, {:min => v["loValue"],:max => Float::INFINITY} warn "Only min value available for '#{feature.name}', entry ignored" elsif v.keys.size == 2 and v["upQualifier"] #== ">=" #add_feature feature, {:max => v["upValue"],:min => -Float::INFINITY} warn "Only max value available for '#{feature.name}', entry ignored" elsif v.size == 4 and v["loQualifier"] and v["upQualifier"] #add_feature feature, {:min => v["loValue"],:max => 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 == {} # do nothing else $logger.warn "Cannot parse Ambit eNanoMapper value '#{v}' for feature '#{feature.name}'." warnings << "Cannot parse Ambit eNanoMapper value '#{v}' for feature '#{feature.name}'." end end end end