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require 'spreadsheet'
require 'roo'
class String
def to_triple
self.chomp.split(' ',3).collect{|i| i.sub(/\s+.$/,'').gsub(/[<>"]/,'')}
end
end
module OpenTox
module Parser
module Owl
def initialize(uri)
@uri = uri
@metadata = {}
end
def metadata
if @dataset
uri = File.join(@uri,"metadata")
else
uri = @uri
end
statements = []
parameter_ids = []
`rapper -i rdfxml -o ntriples #{uri} 2>/dev/null`.each_line do |line|
triple = line.to_triple
@metadata[triple[1]] = triple[2].split('^^').first if triple[0] == @uri and triple[1] != RDF['type']
statements << triple
parameter_ids << triple[2] if triple[1] == OT.parameters
end
unless parameter_ids.empty?
@metadata[OT.parameters] = []
parameter_ids.each do |p|
parameter = {}
statements.each{ |t| parameter[t[1]] = t[2] if t[0] == p and t[1] != RDF['type']}
@metadata[OT.parameters] << parameter
end
end
@metadata
end
class Generic
include Owl
end
class Dataset
include Owl
attr_writer :uri
def initialize(uri)
super uri
@dataset = ::OpenTox::Dataset.new(@uri)
end
def load_uri
data = {}
feature_values = {}
feature = {}
other_statements = {}
`rapper -i rdfxml -o ntriples #{@uri} 2>/dev/null`.each_line do |line|
triple = line.chomp.split(' ',3)
triple = triple[0..2].collect{|i| i.sub(/\s+.$/,'').gsub(/[<>"]/,'')}
case triple[1]
when /#{OT.values}/i
data[triple[0]] = {:compound => "", :values => []} unless data[triple[0]]
data[triple[0]][:values] << triple[2]
when /#{OT.value}/i
feature_values[triple[0]] = triple[2]
when /#{OT.compound}/i
data[triple[0]] = {:compound => "", :values => []} unless data[triple[0]]
data[triple[0]][:compound] = triple[2]
when /#{OT.feature}/i
feature[triple[0]] = triple[2]
else
end
end
data.each do |id,entry|
entry[:values].each do |value_id|
value = feature_values[value_id].split(/\^\^/).first # remove XSD.type
@dataset.add entry[:compound],feature[value_id],value
end
end
load_features
@dataset.metadata = metadata
@dataset
end
def load_features
uri = File.join(@uri,"features")
statements = []
features = Set.new
`rapper -i rdfxml -o ntriples #{uri} 2>/dev/null`.each_line do |line|
triple = line.chomp.split('> ').collect{|i| i.sub(/\s+.$/,'').gsub(/[<>"]/,'')}[0..2]
statements << triple
features << triple[0] if triple[1] == RDF['type'] and triple[2] == OT.Feature
end
statements.each do |triple|
if features.include? triple[0]
@dataset.features[triple[0]] = {} unless @dataset.features[triple[0]]
@dataset.features[triple[0]][triple[1]] = triple[2].split('^^').first
end
end
@dataset.features
end
end
end
class Spreadsheets
# TODO: expand for multiple columns
attr_accessor :dataset
def initialize
# TODO: fix 2 datasets created
#@dataset = Dataset.create
#@dataset.save # get uri
@data = []
@features = []
@feature_types = {}
@format_errors = ""
@smiles_errors = []
@activity_errors = []
@duplicates = {}
end
def load_excel(book)
book.default_sheet = 0
add_features book.row(1)
2.upto(book.last_row) { |i| add_values book.row(i) }
warnings
@dataset
end
def load_csv(csv)
row = 0
input = csv.split("\n")
add_features split_row(input.shift)
input.each { |row| add_values split_row(row) }
warnings
@dataset
end
private
def warnings
info = ''
@feature_types.each do |feature,types|
if types.uniq.size > 1
type = OT.NumericFeature
else
type = types.first
end
@dataset.add_feature_metadata(feature,{OT.isA => type})
info += "\"#{@dataset.feature_name(feature)}\" detected as #{type.split('#').last}."
# TODO: rewrite feature values
# TODO if value.to_f == 0 @activity_errors << "#{smiles} Zero values not allowed for regression datasets - entry ignored."
end
@dataset.metadata[OT.Info] = info
warnings = ''
warnings += "<p>Incorrect Smiles structures (ignored):</p>" + @smiles_errors.join("<br/>") unless @smiles_errors.empty?
warnings += "<p>Irregular activities (ignored):</p>" + @activity_errors.join("<br/>") unless @activity_errors.empty?
duplicate_warnings = ''
@duplicates.each {|inchi,lines| duplicate_warnings << "<p>#{lines.join('<br/>')}</p>" if lines.size > 1 }
warnings += "<p>Duplicated structures (all structures/activities used for model building, please make sure, that the results were obtained from <em>independent</em> experiments):</p>" + duplicate_warnings unless duplicate_warnings.empty?
@dataset.metadata[OT.Warnings] = warnings
end
def add_features(row)
row.shift # get rid of smiles entry
row.each do |feature_name|
feature_uri = File.join(@dataset.uri,"feature",URI.encode(feature_name))
@feature_types[feature_uri] = []
@features << feature_uri
@dataset.add_feature(feature_uri,{DC.title => feature_name})
end
end
def add_values(row)
smiles = row.shift
compound = Compound.from_smiles(smiles)
if compound.nil? or compound.inchi.nil? or compound.inchi == ""
@smiles_errors << smiles+", "+row.join(", ")
return false
end
@duplicates[compound.inchi] = [] unless @duplicates[compound.inchi]
@duplicates[compound.inchi] << smiles+", "+row.join(", ")
row.each_index do |i|
value = row[i]
feature = @features[i]
type = feature_type(value)
@feature_types[feature] << type
case type
when OT.NominalFeature
case value.to_s
when TRUE_REGEXP
@dataset.add(compound.uri, feature, true )
when FALSE_REGEXP
@dataset.add(compound.uri, feature, false )
end
when OT.NumericFeature
@dataset.add compound.uri, feature, value.to_f
when OT.StringFeature
# TODO: insert ??
@dataset.add compound.uri, feature, value.to_s
@activity_errors << smiles+", "+row.join(", ")
#return false
end
end
end
def numeric?(value)
true if Float(value) rescue false
end
def classification?(value)
!value.to_s.strip.match(TRUE_REGEXP).nil? or !value.to_s.strip.match(FALSE_REGEXP).nil?
end
def feature_type(value)
if classification? value
return OT.NominalFeature
elsif numeric? value
return OT.NumericFeature
else
return OT.StringFeature
end
end
def split_row(row)
row.chomp.gsub(/["']/,'').split(/\s*[,;]\s*/) # remove quotes
end
end
end
end
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