From 97521d595b141d2669f301e3a6d94eb6a417b03c Mon Sep 17 00:00:00 2001 From: Christoph Helma Date: Tue, 12 Sep 2017 15:56:27 +0200 Subject: paste error fixed --- lib/kazius-alerts.rb | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) 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) } -- cgit v1.2.3