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authorChristoph Helma <helma@in-silico.ch>2017-09-12 15:56:27 +0200
committerChristoph Helma <helma@in-silico.ch>2017-09-12 15:56:27 +0200
commit97521d595b141d2669f301e3a6d94eb6a417b03c (patch)
tree1f3ce51a73fbd46164fc527cb13c18eb758fed33
parent867e5a116f23203d7fbec24ca47191a267b1e0cb (diff)
paste error fixed
-rw-r--r--lib/kazius-alerts.rb3
1 files changed, 2 insertions, 1 deletions
diff --git a/lib/kazius-alerts.rb b/lib/kazius-alerts.rb
index 2068b34..fae179f 100644
--- a/lib/kazius-alerts.rb
+++ b/lib/kazius-alerts.rb
@@ -1,4 +1,4 @@
-re 'openbabel'
+require 'openbabel'
class KaziusAlerts
@@ -70,6 +70,7 @@ X2,X3]2~[X2,X3]1~[X2,X3]~[X2,X3]~[X2,X3]3~[X2,X3]2~[X2,X3]~[X2,X3]~[X2,X3]3),$([
smarts_pattern.init sma[1]
matches << sma if smarts_pattern.match(mol)
end
+ end
matches.each { |m| error_product *= error(m) }