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-rw-r--r--lib/compound.rb3
1 files changed, 2 insertions, 1 deletions
diff --git a/lib/compound.rb b/lib/compound.rb
index e8f6bc4..d80f579 100644
--- a/lib/compound.rb
+++ b/lib/compound.rb
@@ -319,7 +319,8 @@ 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).gsub(/\s/,'').chomp
+ obconversion.write_string(obmol).split(/\s/).first
when /sdf/
# TODO: find disconnected structures
# strip_salts