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authorChristoph Helma <helma@in-silico.ch>2015-11-04 17:50:32 +0100
committerChristoph Helma <helma@in-silico.ch>2015-11-04 17:50:32 +0100
commitc23f4b8a915c0df4f34b6c3787829e1f513df571 (patch)
tree298faed0b20077615357a6bc0a4b6d7e61bd8a16 /test
parentca2bb0f90335b1f2c4ecc28ee423e85b281ffcf0 (diff)
parent2081bda2b72f34758847fe699fecf890dae1e3df (diff)
Merge branch 'development' of github.com:opentox/lazar into development
Diffstat (limited to 'test')
-rw-r--r--test/compound.rb14
1 files changed, 14 insertions, 0 deletions
diff --git a/test/compound.rb b/test/compound.rb
index ff20c1c..50cc5aa 100644
--- a/test/compound.rb
+++ b/test/compound.rb
@@ -184,4 +184,18 @@ print c.sdf
#assert_equal neighbors, neighbors2
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