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require 'csv'
require 'tempfile'
module OpenTox
class Dataset
field :data_entries, type: Hash, default: {}
# Readers
def compounds
substances.select{|s| s.is_a? Compound}
end
# Get all substances
def substances
@substances ||= data_entries.keys.collect{|id| OpenTox::Substance.find id}
@substances
end
# Get all features
def features
@features ||= data_entries.collect{|cid,f| f.first}.flatten.uniq.collect{|id| OpenTox::Feature.find(id)}
@features
end
# Find data entry values for a given compound and feature
# @param compound [OpenTox::Compound] OpenTox Compound object
# @param feature [OpenTox::Feature] OpenTox Feature object
# @return [Array] Data entry values
def values(compound, feature)
data_entries[compound.id.to_s][feature.id.to_s]
end
# Writers
# Set compounds
def compounds=(compounds)
self.substance_ids = compounds.collect{|c| c.id}
end
# Set features
#def features=(features)
#self.feature_ids = features.collect{|f| f.id}
#end
# Dataset operations
# Split a dataset into n folds
# @param [Integer] number of folds
# @return [Array] Array with folds [training_dataset,test_dataset]
def folds n
substance_ids = data_entries.keys
len = substance_ids.size
indices = (0..len-1).to_a.shuffle
mid = (len/n)
chunks = []
start = 0
1.upto(n) do |i|
last = start+mid
last = last-1 unless len%n >= i
test_idxs = indices[start..last] || []
test_cids = test_idxs.collect{|i| substance_ids[i]}
training_idxs = indices-test_idxs
training_cids = training_idxs.collect{|i| substance_ids[i]}
chunk = [training_cids,test_cids].collect do |cids|
new_data_entries = {}
cids.each do |cid|
data_entries[cid].each do |f,v|
new_data_entries[cid] ||= {}
new_data_entries[cid][f] = v
end
end
dataset = self.class.new(:data_entries => new_data_entries, :source => self.id )
dataset.compounds.each do |compound|
compound.dataset_ids << dataset.id
compound.save
end
dataset.save
dataset
end
start = last+1
chunks << chunk
end
chunks
end
# Diagnostics
def duplicates feature=self.features.first
data_entries.select{|sid,f| f[feature.id].size > 1}
end
# Serialisation
# converts dataset to csv format including compound smiles as first column, other column headers are feature names
# @return [String]
def to_csv(inchi=false)
CSV.generate() do |csv|
csv << [inchi ? "InChI" : "SMILES"] + features.collect{|f| f.name}
data_entries.each do |sid,f|
substance = Substance.find cid
features.each do |feature|
f[feature.id].each do |v|
csv << [inchi ? substance.inchi : substance.smiles , v]
end
end
end
end
end
# Parsers
# Create a dataset from file (csv,sdf,...)
# @param filename [String]
# @return [String] dataset uri
# TODO
#def self.from_sdf_file
#end
# Create a dataset from CSV file
# TODO: document structure
def self.from_csv_file file, source=nil
source ||= file
name = File.basename(file,".*")
dataset = self.find_by(:source => source, :name => name)
if dataset
$logger.debug "Skipping import of #{file}, it is already in the database (id: #{dataset.id})."
else
$logger.debug "Parsing #{file}."
table = CSV.read file, :skip_blanks => true, :encoding => 'windows-1251:utf-8'
dataset = self.new(:source => source, :name => name)
dataset.parse_table table
end
dataset
end
# parse data in tabular format (e.g. from csv)
# does a lot of guesswork in order to determine feature types
def parse_table table
time = Time.now
# features
feature_names = table.shift.collect{|f| f.strip}
warnings << "Duplicated features in table header." unless feature_names.size == feature_names.uniq.size
compound_format = feature_names.shift.strip
# TODO nanoparticles
bad_request_error "#{compound_format} is not a supported compound format. Accepted formats: SMILES, InChI." unless compound_format =~ /SMILES|InChI/i
numeric = []
# guess feature types
feature_names.each_with_index do |f,i|
metadata = {:name => f}
values = table.collect{|row| val=row[i+1].to_s.strip; val.blank? ? nil : val }.uniq.compact
types = values.collect{|v| v.numeric? ? true : false}.uniq
feature = nil
if values.size == 0 # empty feature
elsif values.size > 5 and types.size == 1 and types.first == true # 5 max classes
metadata["numeric"] = true
numeric[i] = true
feature = NumericFeature.find_or_create_by(metadata)
else
metadata["nominal"] = true
metadata["accept_values"] = values
numeric[i] = false
feature = NominalFeature.find_or_create_by(metadata)
end
@features ||= []
@features << feature if feature
end
$logger.debug "Feature values: #{Time.now-time}"
time = Time.now
r = -1
compound_time = 0
value_time = 0
# compounds and values
table.each_with_index do |vals,i|
ct = Time.now
identifier = vals.shift.strip
warnings << "No feature values for compound at position #{i+2}." if vals.compact.empty?
begin
case compound_format
when /SMILES/i
compound = OpenTox::Compound.from_smiles(identifier)
when /InChI/i
compound = OpenTox::Compound.from_inchi(identifier)
# TODO nanoparticle
end
rescue
compound = nil
end
if compound.nil?
# compound parsers may return nil
warnings << "Cannot parse #{compound_format} compound '#{identifier}' at position #{i+2}, all entries are ignored."
next
end
compound.dataset_ids << self.id unless compound.dataset_ids.include? self.id
compound_time += Time.now-ct
r += 1
unless vals.size == @features.size
warnings << "Number of values at position #{i+2} is different than header size (#{vals.size} vs. #{features.size}), all entries are ignored."
next
end
vals.each_with_index do |v,j|
if v.blank?
warnings << "Empty value for compound '#{identifier}' (row #{r+2}) and feature '#{feature_names[j]}' (column #{j+2})."
next
elsif numeric[j]
v = v.to_f
else
v = v.strip
end
self.data_entries[compound.id.to_s] ||= {}
self.data_entries[compound.id.to_s][@features[j].id.to_s] ||= []
self.data_entries[compound.id.to_s][@features[j].id.to_s] << v
compound.features[@features[j].id.to_s] ||= []
compound.features[@features[j].id.to_s] << v
compound.save
end
end
compounds.duplicates.each do |compound|
positions = []
compounds.each_with_index{|c,i| positions << i+1 if !c.blank? and c.inchi and c.inchi == compound.inchi}
warnings << "Duplicate compound #{compound.smiles} at rows #{positions.join(', ')}. Entries are accepted, assuming that measurements come from independent experiments."
end
$logger.debug "Value parsing: #{Time.now-time} (Compound creation: #{compound_time})"
time = Time.now
save
$logger.debug "Saving: #{Time.now-time}"
end
end
# Dataset for lazar predictions
class LazarPrediction #< Dataset
field :creator, type: String
field :prediction_feature_id, type: BSON::ObjectId
field :predictions, type: Hash, default: {}
def prediction_feature
Feature.find prediction_feature_id
end
def compounds
substances.select{|s| s.is_a? Compound}
end
def substances
predictions.keys.collect{|id| Substance.find id}
end
end
end
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