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Diffstat (limited to 'scripts/bbp2blood-brain-barrier.rb')
| -rw-r--r-- | scripts/bbp2blood-brain-barrier.rb | 18 |
1 files changed, 18 insertions, 0 deletions
diff --git a/scripts/bbp2blood-brain-barrier.rb b/scripts/bbp2blood-brain-barrier.rb new file mode 100644 index 0000000..aab8872 --- /dev/null +++ b/scripts/bbp2blood-brain-barrier.rb @@ -0,0 +1,18 @@ +require_relative '../../lazar/lib/lazar' +include OpenTox + +CSV.open("../classification/blood-brain-barrier.csv", "wb") do |csv| + CSV.read("../classification/bbp2.smi",{:col_sep => "\t"}).each do |line| + smi = line.first + act = line[-2] + p smi, act + if act =~ /p/i + csv << [smi, "penetrating"] + elsif act =~ /n/i + csv << [smi, "nonpenetrating"] + else + p "unknown act '#{act}'" + end + end +end + |