RubyGems - opentox-client - Versions diffs - 0.0.1pre - Mend

opentox-client 0.0.1pre

Files changed (41) hide show

data/.gitignore +4 -0
data/Gemfile +2 -0
data/LICENSE +674 -0
data/README.markdown +17 -0
data/Rakefile +11 -0
data/lib/algorithm.rb +15 -0
data/lib/authorization.rb +392 -0
data/lib/compound.rb +170 -0
data/lib/dataset.rb +318 -0
data/lib/error.rb +106 -0
data/lib/model.rb +14 -0
data/lib/opentox-client.rb +32 -0
data/lib/opentox.rb +145 -0
data/lib/otlogger.rb +45 -0
data/lib/overwrite.rb +90 -0
data/lib/policy.rb +261 -0
data/lib/rest-client-wrapper.rb +47 -0
data/lib/task.rb +123 -0
data/lib/templates/default_guest_policy.xml +53 -0
data/lib/templates/default_policy.xml +53 -0
data/opentox-client.gemspec +27 -0
data/test/compound.rb +52 -0
data/test/data/CPDBAS_v5c_1547_29Apr2008part.sdf +13553 -0
data/test/data/EPAFHM.csv +618 -0
data/test/data/EPAFHM.mini.csv +21 -0
data/test/data/ISSCAN-multi.csv +59 -0
data/test/data/cpdb_100.csv +101 -0
data/test/data/hamster_carcinogenicity.csv +86 -0
data/test/data/hamster_carcinogenicity.mini.csv +11 -0
data/test/data/hamster_carcinogenicity.sdf +2805 -0
data/test/data/hamster_carcinogenicity.xls +0 -0
data/test/data/hamster_carcinogenicity.yaml +352 -0
data/test/data/hamster_carcinogenicity_with_errors.csv +88 -0
data/test/data/kazius.csv +4069 -0
data/test/data/multi_cell_call.csv +1067 -0
data/test/data/multicolumn.csv +5 -0
data/test/dataset.rb +53 -0
data/test/error.rb +35 -0
data/test/feature.rb +36 -0
data/test/task.rb +85 -0
metadata +144 -0

data/test/data/EPAFHM.csv ADDED Viewed

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+"ClC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C(=C(Cl)Cl)Cl",
+"CC(C)(O)C(F)(C(F)F)F",3.64E+00
+"CCC(N)C",3.76E+00
+"COCCCNCC1=CC(OC)=C(OC)C(OC)=C1",5.05E-01
+"BrCC1OCCCC1",1.15E+00
+"NC1=CC=C(CCCCCCCCCC)C=C1",2.66E-04
+"NC1=CC=C(OCCCCCC)C=C1",1.56E-02
+"C1([N+](=O)[O-])=CC(Cl)=CC=C1C(=O)OC",1.28E-01
+"C1(C=O)=C([N+](=O)[O-])C=CC(O)=C1",2.51E-01
+"O=C(C(C1=CC=C(C=C1)Cl)C(C)C)OC(C2=CC=CC(=C2)OC3=CC=CC=C3)C#N",1.21E-05
+"C1=CC=C(OC2=CC=CC=C2)C=C1COC(=O)C3C(C)(C)C3C=C(Cl)Cl",4.09E-05
+"CCSCCCCSCC",3.40E-02
+"CCCCCCCCOC1=CC=CC=C1NC(=O)C",1.71E-03
+"C1=CC(C(C)(C)C)=CC=C1C(=O)N",1.80E-01
+"CSCCCCCCSC",5.66E-02
+"CC(O)C#C",1.67E-01
+"C1(C)=C(C)C=CC=C1OP(=O)(OC2=C(C)C(C)=CC=C2)OC3=C(C)C(C)=CC=C3",
+"C1C(=CC=C[N+]=1CC2C=CC=CC=2)S(=O)(=O)[O-]",9.67E+00
+"C1=CC(C(C)(C)C)=CC=C1OC2=CC=CC(C=O)=C2",1.45E-03
+"O=C(OC(C2=CC=CC(OC3=CC=CC=C3)=C2)C#N)[C@H](C1=CC=C(OC(F)F)C=C1)[C@H](C)C",4.21E-07
+"ClC1=CC=CC(Cl)=C1OP(=O)(OC2=C(Cl)C=CC=C2Cl)OC3=C(Cl)C=CC=C3Cl",
+"C1=C(C=O)C=CC=C1OC2=CC(Cl)=C(Cl)C=C2",1.12E-03
+"[Na+].O.O.[O-]C1=C([N+]([O-])=O)C=C([N+]([O-])=O)C2=CC=CC=C12",1.45E-02
+"CC(C)(C)C1=CC=C(C=C)C=C1",3.06E-03
+"O=P(OCC)(SCCSCC)OCC",6.19E-02
+"ClCC1=CC(C=C)=CC=C1",2.03E-03