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Desciption of LHO/AHO is improved
[molby/Molby.git]
/
Scripts
/
formula.rb
diff --git
a/Scripts/formula.rb
b/Scripts/formula.rb
index
3bfdf61
..
a20a31d
100755
(executable)
--- a/
Scripts/formula.rb
+++ b/
Scripts/formula.rb
@@
-310,6
+310,16
@@
class Molecule
if key != nil
f = known_fragment(key)
idx += key.length
if key != nil
f = known_fragment(key)
idx += key.length
+ else
+ if s =~ /^([A-Z][a-z]?)/
+ key = $1
+ if Parameter.builtin.element(key)
+ f = Molecule.new
+ f.add_atom(key, "", key)
+ idx += key.length
+ return f, idx
+ end
+ end
end
if f == nil
ss = str[0..idx - 1] + "<?>" + str[idx..-1]
end
if f == nil
ss = str[0..idx - 1] + "<?>" + str[idx..-1]