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module OpenTox
class Nanoparticle
include OpenTox
#field :particle_id, type: String
field :core, type: String
field :coating, type: Array, default: []
field :physchem_descriptors, type: Hash, default: {}
field :toxicities, type: Hash, default: {}
#field :features, type: Hash, default: {}
field :bundles, type: Array, default: []
def predict
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
$logger.warn "Unknown feature type '#{feature.source}'. Value '#{value}' not inserted."
warnings << "Unknown feature type '#{feature.source}'. Value '#{value}' not inserted."
end
end
def parse_ambit_value feature, v
if v.keys == ["loValue"]
add_feature feature, v["loValue"]
elsif v.keys.size == 2 and v["loQualifier"] == "mean"
add_feature feature, {:mean => v["loValue"]}
elsif v.keys.size == 2 and v["loQualifier"] #== ">="
add_feature feature, {:min => v["loValue"],:max => Float::INFINITY}
elsif v.keys.size == 2 and v["upQualifier"] #== ">="
add_feature feature, {:max => v["upValue"],:min => -Float::INFINITY}
elsif v.size == 4 and v["loQualifier"] and v["upQualifier"]
add_feature feature, {:min => v["loValue"],:max => v["upValue"]}
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
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