summaryrefslogtreecommitdiff
path: root/lib/compound.rb
diff options
context:
space:
mode:
authorhelma@in-silico.ch <helma@in-silico.ch>2018-10-09 18:20:27 +0200
committerhelma@in-silico.ch <helma@in-silico.ch>2018-10-09 18:20:27 +0200
commitbdc6b5b40437896384561d74a510560e9e592364 (patch)
treea77e74803bc06157ac42c722f95884c2da163a75 /lib/compound.rb
parent0a8da103e020b4a584a28a52b4ba12e1f3f90fd3 (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.rb1
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