diff options
author | Christoph Helma <helma@in-silico.ch> | 2016-02-09 11:04:00 +0100 |
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committer | Christoph Helma <helma@in-silico.ch> | 2016-02-09 11:04:00 +0100 |
commit | f61b7d3c65d084747dc1bf87214e5ec0c57326be (patch) | |
tree | 2b647dbdb563a18d4f3140cdcc26f6233e4b2fbd /lib/compound.rb | |
parent | d6eced29e104b9bc1923b2ac89b2700a48adf07a (diff) |
pls regression
Diffstat (limited to 'lib/compound.rb')
-rw-r--r-- | lib/compound.rb | 6 |
1 files changed, 4 insertions, 2 deletions
diff --git a/lib/compound.rb b/lib/compound.rb index 040fd6f..8f37247 100644 --- a/lib/compound.rb +++ b/lib/compound.rb @@ -38,7 +38,7 @@ module OpenTox compound end - def fingerprint type="MP2D" + def fingerprint type=DEFAULT_FINGERPRINT unless fingerprints[type] return [] unless self.smiles #http://openbabel.org/docs/dev/FileFormats/MolPrint2D_format.html#molprint2d-format @@ -337,12 +337,14 @@ module OpenTox end - # Get mg from mmol + # Convert mg to mmol # @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 def mg_to_mmol mg mg.to_f/molecular_weight end |