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require_relative '../../lazar/lib/lazar'
include OpenTox
old = Dataset.from_csv_file File.join(File.dirname(__FILE__),"..","regression","LOAEL_mg_corrected_smiles_mmol.csv")
new = Dataset.from_csv_file File.join(File.dirname(__FILE__),"..","regression","swissRat_chron_LOAEL_mmol.csv")
functional_groups = {}
#functional_groups[:old] = {}
#functional_groups[:new] = {}
table = []
#File.open("functional-groups.csv","w+") do |file|
File.open("functional-groups.txt").each_line do |line|
name, smarts = line.chomp.split ": "
if smarts
smarts_feature = Smarts.from_smarts smarts
oldcount = 0
old.compounds.each do |c|
oldcount += Algorithm::Descriptor.smarts_match(c,smarts_feature).first.to_i
end
newcount = 0
new.compounds.each do |c|
newcount += Algorithm::Descriptor.smarts_match(c,smarts_feature).first.to_i
end
puts "#{name}, #{oldcount}, #{newcount}"
else
p name, smarts
end
#table << [name, oldcount, newcount]
end
#end
#print table.to_csv
#old_fp = old.compounds.collect{|c| c.fingerprint("FP4")}
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