diff options
author | Christoph Helma <helma@in-silico.ch> | 2016-04-12 12:37:37 +0200 |
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committer | Christoph Helma <helma@in-silico.ch> | 2016-04-12 12:37:37 +0200 |
commit | 84222bae2bbb9fb3e0ce3e65de1be8e7f94d2147 (patch) | |
tree | 3e041cfe44dd0bb97b261a7f10e7e44bc2dca080 /lib/compound.rb | |
parent | 515e644423998a94f07be06bf6460bcf4f96f968 (diff) |
new dataset structure
Diffstat (limited to 'lib/compound.rb')
-rw-r--r-- | lib/compound.rb | 10 |
1 files changed, 4 insertions, 6 deletions
diff --git a/lib/compound.rb b/lib/compound.rb index a7518ed..84d8891 100644 --- a/lib/compound.rb +++ b/lib/compound.rb @@ -2,10 +2,8 @@ CACTUS_URI="http://cactus.nci.nih.gov/chemical/structure/" module OpenTox - class Compound + class Compound < Substance require_relative "unique_descriptors.rb" - include OpenTox - DEFAULT_FINGERPRINT = "MP2D" field :inchi, type: String @@ -347,14 +345,14 @@ module OpenTox end - # Convert mg to mmol + # Convert mmol to mg # @return [Float] value in mg def mmol_to_mg mmol mmol.to_f*molecular_weight end - # Convert mmol to mg - # @return [Float] value in mg + # Convert mg to mmol + # @return [Float] value in mmol def mg_to_mmol mg mg.to_f/molecular_weight end |