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author | Christoph Helma <helma@in-silico.ch> | 2016-02-29 17:00:21 +0100 |
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committer | Christoph Helma <helma@in-silico.ch> | 2016-02-29 17:00:21 +0100 |
commit | d6466e301d975421671b5cfd275e09c06633b77b (patch) | |
tree | 104f66e979c8a0b28d6f49dc91b370f89aeed3bf /functional-groups.rb | |
parent | de4ab84e79ba142b3fc92566c98751a1b90d0a3b (diff) |
new repository, only loael paper content
Diffstat (limited to 'functional-groups.rb')
-rw-r--r-- | functional-groups.rb | 31 |
1 files changed, 31 insertions, 0 deletions
diff --git a/functional-groups.rb b/functional-groups.rb new file mode 100644 index 0000000..9da2a18 --- /dev/null +++ b/functional-groups.rb @@ -0,0 +1,31 @@ +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}" if oldcount > 0 and newcount > 0 + else + p name, smarts + end + #table << [name, oldcount, newcount] + end +#end +#print table.to_csv +#old_fp = old.compounds.collect{|c| c.fingerprint("FP4")} |