From e3a32112611f263104c767fae8c6e1f2b95d505f Mon Sep 17 00:00:00 2001 From: Christoph Helma Date: Fri, 16 Oct 2020 17:55:51 +0200 Subject: lazar pa predictions --- .../lazar/pa-mp2d-predictions.csv | 603 +++++++++++++++++++++ .../lazar/pa-padel-predictions.csv | 602 ++++++++++++++++++++ pyrrolizidine-alkaloids/lazar/pa-smiles.csv | 603 +++++++++++++++++++++ 3 files changed, 1808 insertions(+) create mode 100644 pyrrolizidine-alkaloids/lazar/pa-mp2d-predictions.csv create mode 100644 pyrrolizidine-alkaloids/lazar/pa-padel-predictions.csv create mode 100644 pyrrolizidine-alkaloids/lazar/pa-smiles.csv diff --git a/pyrrolizidine-alkaloids/lazar/pa-mp2d-predictions.csv b/pyrrolizidine-alkaloids/lazar/pa-mp2d-predictions.csv new file mode 100644 index 0000000..a036b2f --- /dev/null +++ b/pyrrolizidine-alkaloids/lazar/pa-mp2d-predictions.csv @@ -0,0 +1,603 @@ +ID,SMILES,experimental,classification,probability(0),probability(1),max_similarity,nr_neighbors 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