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author | Andreas Maunz <andreas@maunz.de> | 2012-09-13 16:18:36 +0200 |
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committer | Andreas Maunz <andreas@maunz.de> | 2012-09-13 16:18:36 +0200 |
commit | a1783e5c9fc14acb19f7401cb0ec9cee5c2329b9 (patch) | |
tree | 6367b96bb0d724e18a4b56c03d0cc561a45b5f54 | |
parent | 3059bc6d961d8280cc62f670e6d6b88cfae93bc7 (diff) |
Added vanilla tutorial
-rw-r--r-- | _posts/2012-09-11-development-vanilla-version.md | 104 |
1 files changed, 104 insertions, 0 deletions
diff --git a/_posts/2012-09-11-development-vanilla-version.md b/_posts/2012-09-11-development-vanilla-version.md new file mode 100644 index 0000000..470a702 --- /dev/null +++ b/_posts/2012-09-11-development-vanilla-version.md @@ -0,0 +1,104 @@ +--- +layout: post +title: "Development: Vanilla Version" +description: "" +category: development +tags: [Lazar, Fminer, 4store, BBRC, LAST-PM, Tutorials] +--- +{% include JB/setup %} + +[Install development](http://opentox.github.com/setup/2012/08/09/install-opentox-development-environment/) version, using `bash`. Make sure ot-tools are available (instert `ot` and press `<TAB>`). + +Source from `$HOME`: + + # configure + otconfig + otstart all + lh="http://localhost" + + # util + function get_result { + task=$1 + while [ 1 ]; do + result=`curl -H "accept:text/uri-list" $task 2>/dev/null` + [ $result == $task ] && sleep 1 || break + done + echo $result + } + +Load dataset. + + # load ds + cd + task=`curl -X POST \ + -F "file=@opentox-ruby/opentox-test/test/data/hamster_carcinogenicity.csv;type=text/csv" \ + $lh:8083/dataset` + ds=`get_result "$task"` + echo "hamster: $ds" + +Mine subgraphs. + + # bbrc feature ds + task=`curl -X POST --data-urlencode "dataset_uri=$ds" $lh:8081/algorithm/fminer/bbrc` + bbrc_fds=`get_result "$task"` + echo "bbrc feature ds: $bbrc_fds" + + # last-pm feature ds + task=`curl -X POST --data-urlencode "dataset_uri=$ds" $lh:8081/algorithm/fminer/last` + last_fds=`get_result "$task"` + echo "last-pm feature ds: $last_fds" + +Make Lazar models with substructural descriptors. + + # create lazar m w/ bbrc + task=`curl -X POST --data-urlencode "dataset_uri=$ds" $lh:8081/algorithm/lazar` + lazar_m_bbrc=`get_result "$task"` + echo "Hamster model with bbrc: $lazar_m_bbrc" + + # create lazar m w/ last-pm + task=`curl -X POST \ + --data-urlencode "dataset_uri=$ds" \ + --data-urlencode "feature_generation_uri=$lh:8081/algorithm/fminer/last" \ + $lh:8081/algorithm/lazar` + lazar_m_last=`get_result "$task"` + echo "Hamster model with last-pm: $lazar_m_last" + +Make predictions with BBRC (LAST-PM would also work). + + # make benzene prediction w lazar m w/ bbrc + task=`curl -X POST \ + --data-urlencode "compound_uri=$lh:8082/compound/InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H" \ + $lazar_m_bbrc` + lazar_p_bbrc=`get_result "$task"` + echo "Benzene prediction with bbrc model: $lazar_p_bbrc" + + # make a database prediction + task=`curl -X POST \ + --data-urlencode "compound_uri=$lh:8082/compound/InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)" \ + $lazar_m_bbrc` + lazar_p_bbrc=`get_result "$task"` + echo "Benzene prediction with bbrc model: $lazar_p_bbrc" + +The result dataset does not yet contain verbose information (neighbors etc). + +The example below demonstrates how much time each step approximately consumes during prediction. Call is: + + curl -X POST --data-urlencode "compound_uri=$lh:8082/compound/InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H" $lazar_m_bbrc + +i.e. predict benzene for hamster carcinogenicity. + + 10:23:34 :: Inited p dataset :: /lazar.rb:135 + 10:23:35 :: Loaded t dataset :: /lazar.rb:139 + 10:23:44 :: Loaded f dataset :: /lazar.rb:143 + 10:23:44 :: Calced q fps :: /lazar.rb:149 + 10:23:44 :: Custom model :: /lazar.rb:20 + 10:23:45 :: Filled m data :: /lazar.rb:163 + 10:23:45 :: F: 11x54; R: 54 :: /transform.rb:402 + 10:23:45 :: Sims: 11, Acts: 11 :: /transform.rb:403 + 10:23:45 :: Transformed m :: /lazar.rb:166 + 10:23:45 :: Weighted Majority Vote :: /algorithm.rb:30 + 10:23:45 :: Prediction is: '2'. :: /algorithm.rb:56 + 10:23:45 :: Confidence is: '0.25281 :: /algorithm.rb:58 + 10:23:45 :: Predicted q :: /lazar.rb:174 + +Time total: 11s, Time Dataset loading: 10s |