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| author | Christoph Helma <helma@in-silico.ch> | 2015-09-23 14:51:41 +0200 |
|---|---|---|
| committer | Christoph Helma <helma@in-silico.ch> | 2015-09-23 14:51:41 +0200 |
| commit | d5bf97c2cb999539c56bf59aa1d7d3286745be84 (patch) | |
| tree | 91d5ab3fd9641c7349d45356d43aef867e4bee92 /lib/unique_descriptors.rb | |
| parent | 259cd085e053193b4c166495ae1af35cfa94bcf6 (diff) | |
validations fixed (all models were executed with default parameters)
Diffstat (limited to 'lib/unique_descriptors.rb')
| -rw-r--r-- | lib/unique_descriptors.rb | 4 |
1 files changed, 2 insertions, 2 deletions
diff --git a/lib/unique_descriptors.rb b/lib/unique_descriptors.rb index 676f34a..cf9cbf3 100644 --- a/lib/unique_descriptors.rb +++ b/lib/unique_descriptors.rb @@ -12,7 +12,7 @@ UNIQUEDESCRIPTORS = [ "Openbabel.HBA1", #Number of Hydrogen Bond Acceptors 1 (JoelLib) "Openbabel.HBA2", #Number of Hydrogen Bond Acceptors 2 (JoelLib) "Openbabel.HBD", #Number of Hydrogen Bond Donors (JoelLib) - "Openbabel.L5", #Lipinski Rule of Five + #"Openbabel.L5", #Lipinski Rule of Five# TODO Openbabel.L5 returns nil, investigate!!! "Openbabel.logP", #octanol/water partition coefficient "Openbabel.MP", #Melting point "Openbabel.MR", #molar refractivity @@ -56,7 +56,7 @@ UNIQUEDESCRIPTORS = [ "Cdk.LengthOverBreadth", #Calculates the ratio of length to breadth. "Cdk.LongestAliphaticChain", #Returns the number of atoms in the longest aliphatic chain "Cdk.MDE", #Evaluate molecular distance edge descriptors for C, N and O - "Cdk.MannholdLogP", #Descriptor that calculates the LogP based on a simple equation using the number of carbons and hetero atoms . + #"Cdk.MannholdLogP", #Descriptor that calculates the LogP based on a simple equation using the number of carbons and hetero atoms . "Cdk.MomentOfInertia", #Descriptor that calculates the principal moments of inertia and ratios of the principal moments. Als calculates the radius of gyration. "Cdk.PetitjeanNumber", #Descriptor that calculates the Petitjean Number of a molecule. "Cdk.PetitjeanShapeIndex", #The topological and geometric shape indices described Petitjean and Bath et al. respectively. Both measure the anisotropy in a molecule. |