From a29eb3e38414cd252850c9c4fb356f8b2bef6fb4 Mon Sep 17 00:00:00 2001 From: Christoph Helma Date: Fri, 12 Feb 2021 19:54:07 +0100 Subject: model.rb refactored, mp2d models updated --- models/mutagenicity-mp2d/download/hansen.csv | 6513 ++++++++++++++++++++++++++ 1 file changed, 6513 insertions(+) create mode 100644 models/mutagenicity-mp2d/download/hansen.csv (limited to 'models/mutagenicity-mp2d/download/hansen.csv') diff --git a/models/mutagenicity-mp2d/download/hansen.csv b/models/mutagenicity-mp2d/download/hansen.csv new file mode 100644 index 0000000..7a80d06 --- /dev/null +++ b/models/mutagenicity-mp2d/download/hansen.csv @@ -0,0 +1,6513 @@ +ID,SMILES,Mutagenicity +2475-33-4,O=C1c2ccccc2C(=O)c3c1ccc4c3[nH]c5c6C(=O)c7ccccc7C(=O)c6c8[nH]c9c%10C(=O)c%11ccccc%11C(=O)c%10ccc9c8c45,non-mutagenic +820-75-7,NNC(=O)CNC(=O)\C=N\#N,mutagenic +2435-76-9,O=C1NC(=O)\C(=N/#N)\C=N1,mutagenic +817-99-2,NC(=O)CNC(=O)\C=N\#N,mutagenic +116539-70-9,CCCCN(CC(O)C1=C\C(=N/#N)\C(=O)C=C1)N=O,mutagenic 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