diff options
| -rw-r--r-- | nch/data/01/RAT_complete_enc.csv | 512 | ||||
| -rw-r--r-- | nch/data/01/RAT_endpoint_enc.csv | 461 | ||||
| -rw-r--r-- | nch/data/01/RAT_orig-features_enc.csv | 512 | ||||
| -rw-r--r-- | nch/data/01/RAT_test_enc.csv | 52 | ||||
| -rw-r--r-- | nch/data/02/RAT_complete.csv | 512 | ||||
| -rw-r--r-- | nch/data/02/RAT_endpoint.csv | 461 | ||||
| -rw-r--r-- | nch/data/02/RAT_orig-features.csv | 512 | ||||
| -rw-r--r-- | nch/data/02/RAT_test.csv | 52 |
8 files changed, 3074 insertions, 0 deletions
diff --git a/nch/data/01/RAT_complete_enc.csv b/nch/data/01/RAT_complete_enc.csv new file mode 100644 index 0000000..422120c --- /dev/null +++ b/nch/data/01/RAT_complete_enc.csv @@ -0,0 +1,512 @@ +SMILES,pTD50 +InChI%3D1S%2FC19H27NO7%2Fc1-11-9-19%2812%282%2927-19%2917%2823%2926-14-6-8-20%284%297-5-13%2815%2814%2921%2910-25-16%2822%2918%2811%2C3%2924%2Fh5%2C11-12%2C14%2C24H%2C6-10H2%2C1-4H3,5.61667276848548 +InChI%3D1S%2FC8H5N3O4S%2Fc12-4-9-8-10-5%283-16-8%296-1-2-7%2815-6%2911%2813%2914%2Fh1-4H%2C%28H%2C9%2C10%2C12%29,4.75038876702447 +InChI%3D1S%2FC14H18ClNO4S%2Fc1-9-5-10%282%298-16%287-9%2921%2819%2C20%2911-3-4-13%2815%2912%286-11%2914%2817%2918%2Fh3-4%2C6%2C9-10H%2C5%2C7-8H2%2C1-2H3%2C%28H%2C17%2C18%29,4.83515532328331 +InChI%3D1S%2FC2H5ClO%2Fc1-4-2-3%2Fh2H2%2C1H3,4.16550439854075 +InChI%3D1S%2FC6H12N2O3%2Fc1-2-3-8%287-11%294-6%2810%295-9%2Fh2%2C6%2C9-10H%2C1%2C3-5H2,5.28813048076696 +InChI%3D1S%2FC4H7Cl%2Fc1-4%282%293-5%2Fh3H%2C1-2H3,3.45446656247499 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\ No newline at end of file diff --git a/nch/data/01/RAT_test_enc.csv b/nch/data/01/RAT_test_enc.csv new file mode 100644 index 0000000..27bd96d --- /dev/null +++ b/nch/data/01/RAT_test_enc.csv @@ -0,0 +1,52 @@ +SMILES,pTD50 +InChI%3D1S%2FC5H10N2O2%2Fc1-2-3-7%286-9%294-5-8%2Fh2%2C8H%2C1%2C3-5H2,5.42334666301952 +InChI%3D1S%2FC9H13ClN6%2Fc1-4-12-7-13-6%2810%2914-8%2815-7%2916-9%282%2C3%295-11%2Fh4H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29,4.58005920868396 +InChI%3D1S%2FC13H14O5%2Fc1-5-7%283%2918-4-8-9%285%296%282%2911%2814%2910%2812%288%2915%2913%2816%2917%2Fh4-5%2C7%2C16-17H%2C1-3H3,4.52446780256691 +InChI%3D1S%2FC5H10N2O3%2Fc1-3-7%286-9%295%288%2910-4-2%2Fh3-4H2%2C1-2H3,6.20861434246114 +InChI%3D1S%2FC7H7FN2O%2Fc1-10%289-11%297-4-2-6%288%293-5-7%2Fh2-5H%2C1H3,5.78138024574518 +InChI%3D1S%2FC14H9Cl5%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C13H,3.62171420741785 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\ No newline at end of file diff --git a/nch/data/02/RAT_complete.csv b/nch/data/02/RAT_complete.csv new file mode 100644 index 0000000..2cdaf0e --- /dev/null +++ b/nch/data/02/RAT_complete.csv @@ -0,0 +1,512 @@ +InChI,pTD50 +"InChI=1S/C10Cl10O/c11-2-1(21)3(12)6(15)4(2,13)8(17)5(2,14)7(3,16)9(6,18)10(8,19)20",5.21946539853086 +"InChI=1S/C10Cl12/c11-1-2(12)7(17)4(14)3(13,5(1,15)9(7,19)20)6(1,16)10(21,22)8(2,4)18",5.48885285535388 +"InChI=1S/C10H10N2/c11-9-5-1-3-7-8(9)4-2-6-10(7)12/h1-6H,11-12H2",3.35659696502858 +"InChI=1S/C10H10N4O3S/c1-6(2)12-13-10-11-7(5-18-10)8-3-4-9(17-8)14(15)16/h3-5H,1-2H3,(H,11,13)",4.64357925928341 +"InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2,4-6H,1,3,7H2",2.56557263123595 +"InChI=1S/C10H10O3/c1-2-8(11)7-3-4-9-10(5-7)13-6-12-9/h2-5,8,11H,1,6H2",3.9860523434476 +"InChI=1S/C10H12N4O5/c15-6-5-12-3-4-13(10(12)16)11-7-8-1-2-9(19-8)14(17)18/h1-2,7,15H,3-6H2",4.20578488769569 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