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author | davor <vorgrimmlerdavid@gmx.de> | 2015-10-29 13:33:30 +0000 |
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committer | davor <vorgrimmlerdavid@gmx.de> | 2015-10-29 13:33:30 +0000 |
commit | 7fc34ea47526bfd5e23441fc00d9149ee13d3089 (patch) | |
tree | 0742896b3e1fd18f1c1b6ba7ee4252dcbc9ec5d3 /test/compound.rb | |
parent | 61fda66b5bc86e600b27f9a2c2eaea97603fbb92 (diff) |
Added molecular weight to compound and mg conversions
Added tests
Diffstat (limited to 'test/compound.rb')
-rw-r--r-- | test/compound.rb | 14 |
1 files changed, 14 insertions, 0 deletions
diff --git a/test/compound.rb b/test/compound.rb index 22c152b..3857a85 100644 --- a/test/compound.rb +++ b/test/compound.rb @@ -174,4 +174,18 @@ print c.sdf p neighbors end end + + def test_molecular_weight + c = OpenTox::Compound.from_smiles "CC(=O)CC(C)C" + assert_equal 100.15888, c.molecular_weight + end + + def test_mg_conversions + c = OpenTox::Compound.from_smiles "O" + mw = c.molecular_weight + assert_equal 18.01528, mw + assert_equal 0.8105107141417474, c.logmmol_to_mg(4.34688225631145, mw) + assert_equal 9007.64, c.mmol_to_mg(500, mw) + assert_equal 2437.9999984148976, c.logmg_to_mg(3.387033701) + end end |