From d5bf97c2cb999539c56bf59aa1d7d3286745be84 Mon Sep 17 00:00:00 2001 From: Christoph Helma Date: Wed, 23 Sep 2015 14:51:41 +0200 Subject: validations fixed (all models were executed with default parameters) --- lib/unique_descriptors.rb | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) (limited to 'lib/unique_descriptors.rb') 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. -- cgit v1.2.3