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author | Christoph Helma <helma@in-silico.ch> | 2018-09-06 17:23:01 +0200 |
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committer | Christoph Helma <helma@in-silico.ch> | 2018-09-06 17:23:01 +0200 |
commit | 21c114dc55eef123a91d74fb81f36877fb66c44e (patch) | |
tree | f2335dac9e1577ff40a68b4e6904129a0c674d56 /scripts/export-sdf.rb | |
parent | 3146140b2530bc89d13c494f2e4317b952fc31cc (diff) |
mutagenicity sdf export
Diffstat (limited to 'scripts/export-sdf.rb')
-rwxr-xr-x | scripts/export-sdf.rb | 6 |
1 files changed, 6 insertions, 0 deletions
diff --git a/scripts/export-sdf.rb b/scripts/export-sdf.rb new file mode 100755 index 0000000..c2e75e7 --- /dev/null +++ b/scripts/export-sdf.rb @@ -0,0 +1,6 @@ +#!/usr/bin/env ruby +require_relative '../../lazar/lib/lazar' +include OpenTox + +dataset = Dataset.find File.read(ARGV[0]).chomp +dataset.to_sdf |