From e63e97086ac05e7a86f1a53bdcbc72eec0cabf16 Mon Sep 17 00:00:00 2001 From: Christoph Helma Date: Mon, 9 Nov 2015 14:58:34 +0100 Subject: leave one out validation implemented --- lib/compound.rb | 18 +++++++++++------- 1 file changed, 11 insertions(+), 7 deletions(-) (limited to 'lib/compound.rb') 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 -- cgit v1.2.3