From 48234554ea99b972a01718ac36c4e8332dd9159b Mon Sep 17 00:00:00 2001 From: Christoph Helma Date: Sat, 7 May 2016 10:34:03 +0200 Subject: -log10 for regression datasets, test cleanups --- lib/compound.rb | 1 - lib/lazar.rb | 1 - lib/physchem.rb | 1 + 3 files changed, 1 insertion(+), 2 deletions(-) (limited to 'lib') diff --git a/lib/compound.rb b/lib/compound.rb index 6cb7f78..c2ce5d0 100644 --- a/lib/compound.rb +++ b/lib/compound.rb @@ -22,7 +22,6 @@ module OpenTox # Overwrites standard Mongoid method to create fingerprints before database insertion def self.find_or_create_by params - #PhysChem.descriptors # load descriptor features compound = self.find_or_initialize_by params compound.default_fingerprint_size = compound.fingerprint(DEFAULT_FINGERPRINT).size compound.save diff --git a/lib/lazar.rb b/lib/lazar.rb index 8daaaa1..140bca3 100644 --- a/lib/lazar.rb +++ b/lib/lazar.rb @@ -61,7 +61,6 @@ suppressPackageStartupMessages({ " # OpenTox classes and includes -#CLASSES = ["Feature","Substance::Compound","Substance::Nanoparticle","Dataset","Validation","CrossValidation","LeaveOneOutValidation","RepeatedCrossValidation","Experiment"]# Algorithm and Models are modules CLASSES = ["Feature","Substance","Dataset","LazarPrediction","Validation","CrossValidation","LeaveOneOutValidation","RepeatedCrossValidation","Experiment"]# Algorithm and Models are modules [ # be aware of the require sequence as it affects class/method overwrites diff --git a/lib/physchem.rb b/lib/physchem.rb index f7b880f..86300ba 100644 --- a/lib/physchem.rb +++ b/lib/physchem.rb @@ -131,3 +131,4 @@ module OpenTox end end +OpenTox::PhysChem.descriptors # load descriptor features -- cgit v1.2.3