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author | helma@in-silico.ch <helma@in-silico.ch> | 2018-10-09 18:20:27 +0200 |
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committer | helma@in-silico.ch <helma@in-silico.ch> | 2018-10-09 18:20:27 +0200 |
commit | bdc6b5b40437896384561d74a510560e9e592364 (patch) | |
tree | a77e74803bc06157ac42c722f95884c2da163a75 /lib/compound.rb | |
parent | 0a8da103e020b4a584a28a52b4ba12e1f3f90fd3 (diff) |
tentative random forest classification: hangs unpredictably during caret model generation/optimization for some (inorganic?) compounds.mutanew
Diffstat (limited to 'lib/compound.rb')
-rw-r--r-- | lib/compound.rb | 1 |
1 files changed, 0 insertions, 1 deletions
diff --git a/lib/compound.rb b/lib/compound.rb index d80f579..8dc53a1 100644 --- a/lib/compound.rb +++ b/lib/compound.rb @@ -319,7 +319,6 @@ module OpenTox obconversion.read_string obmol, identifier case output_format when /smi|can|inchi/ - #obconversion.write_string(obmol).gsub(/\s/,'').chomp obconversion.write_string(obmol).split(/\s/).first when /sdf/ # TODO: find disconnected structures |