From e718cf76f32fb29d6c7c3732ec82f35b0da49122 Mon Sep 17 00:00:00 2001 From: "helma@in-silico.ch" Date: Fri, 5 Oct 2018 17:06:46 +0200 Subject: sdf import, csv files with id column --- lib/compound.rb | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) (limited to 'lib/compound.rb') 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 -- cgit v1.2.3