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-rw-r--r--lib/compound.rb18
1 files changed, 11 insertions, 7 deletions
diff --git a/lib/compound.rb b/lib/compound.rb
index ad0eaba..d5a4cbb 100644
--- a/lib/compound.rb
+++ b/lib/compound.rb
@@ -344,16 +344,20 @@ module OpenTox
return mg
end
- # Get mg from mmol
- # @return [Float] value in mg
- def mmol_to_mg(value, mw)
+ # Get mg from mmol
+ # @return [Float] value in mg
+ def mmol_to_mg(value, mw)
mg = (value.to_f)*(mw.to_f)
return mg
end
- # Get mg from logmg
- # @return [Float] value in mg
- def logmg_to_mg(value)
+ def mg_to_mmol mg
+ mg.to_f/molecular_weight
+ end
+
+ # Get mg from logmg
+ # @return [Float] value in mg
+ def logmg_to_mg(value)
mg = 10**value.to_f
return mg
end
@@ -364,7 +368,7 @@ module OpenTox
if self["molecular_weight"]==0.0 || self["molecular_weight"].nil?
update(:molecular_weight => OpenTox::Algorithm::Descriptor.physchem(self, ["Openbabel.MW"]).first)
end
- self["molecular_weight"]
+ self["molecular_weight"].to_f
end