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+= link_to "Back to model creation", '/create'
+%p
+ Input files have two columns. Enter in the first column the chemical structure in
+ %a{:href => "http://en.wikipedia.org/wiki/Simplified_molecular_input_line_entry_specification"} SMILES
+ format, in the second column the toxic activity.
+%dl
+ %dt Classification datasets
+ %dd Please use 1/0, active/inactive or true/false to indicate active/inactive compounds.
+ %dt Regression datasets
+ %dd
+ Enter a quantitative value. For optimal performance you should
+ %ul
+ %li
+ use
+ %a{:href => "http://en.wikipedia.org/wiki/Molar_(concentration)"} molar
+ units
+ %li enter non-logarithmic values (logarithms are taken internally)
+ %li avoid 0 activities (will be ignored)
+%p
+ Input files are accepted in
+ %a{:href => "http://en.wikipedia.org/wiki/Microsoft_Excel"} Excel
+ and
+ %a{:href => "en.wikipedia.org/wiki/Comma-separated_values"} CSV
+ formats.
+
+%h3 Excel example
+
+- n = 0
+
+.code
+ %table
+ %tr
+ %td
+ %th A
+ %th B
+ %tr
+ - n += 1
+ %th= n
+ %td CC(=O)Nc1ccc(O)cc1
+ %td 1
+ %tr
+ - n += 1
+ %th= n
+ %td O=c1[nH]cnc2[nH]ncc12
+ %td 1
+ %tr
+ - n += 1
+ %th= n
+ %td CCCCNc1cc(cc(c1Oc2ccccc2)S(=O)(=O)N)C(=O)O
+ %td 1
+ %tr
+ - n += 1
+ %th= n
+ %td CC(C)(C)NCC(O)COc1cccc2NC(=O)CCc12
+ %td 1
+ %tr
+ - n += 1
+ %th= n
+ %td CN(C)CCCC1(OCc2cc(C#N)ccc21)c3ccc(F)cc3
+ %td 1
+ %tr
+ - n += 1
+ %th= n
+ %td CCC(CC)CCN1C(=O)CN=C(C2CCCCC2F)c3cc(Cl)ccc13
+ %td 0
+ %tr
+ - n += 1
+ %th= n
+ %td CCN(CC)CC(=O)Nc1c(C)cccc1C
+ %td 0
+ %tr
+ - n += 1
+ %th= n
+ %td CC(C)(C)NCC(O)COc1cccc2CC(O)C(O)Cc12
+ %td 0
+ %tr
+ - n += 1
+ %th= n
+ %td CN1CCCC1c2cccnc2
+ %td 0
+
+%p
+ Excel example file for download:
+ = link_to "hamster_carcinogenicity.xls", "/hamster_carcinogenicity.xls"
+
+%h3 CSV example
+
+.code
+ %code
+ %br CC(=O)Nc1ccc(O)cc1, 1
+ %br O=c1[nH]cnc2[nH]ncc12, 1
+ %br CCCCNc1cc(cc(c1Oc2ccccc2)S(=O)(=O)N)C(=O)O, 1
+ %br CC(C)(C)NCC(O)COc1cccc2NC(=O)CCc12, 1
+ %br CN(C)CCCC1(OCc2cc(C#N)ccc21)c3ccc(F)cc3, 1
+ %br CCC(CC)CCN1C(=O)CN=C(C2CCCCC2F)c3cc(Cl)ccc13, 0
+ %br CCN(CC)CC(=O)Nc1c(C)cccc1C, 0
+ %br CC(C)(C)NCC(O)COc1cccc2CC(O)C(O)Cc12, 0
+ %br CN1CCCC1c2cccnc2, 0
+
+%p
+ CSV example for download:
+ = link_to "hamster_carcinogenicity.csv", "/hamster_carcinogenicity.csv"
+
+%p You can create CSV files in Excel: Create a sheet with two columns and export them as CSV file with the "Save As" option from the menu, selecting the CSV (comma delimited) format.