From 8bf7a4c187cd4613d8a483c422b82e9db2fac2eb Mon Sep 17 00:00:00 2001 From: Greg Landrum Date: Tue, 3 Feb 2009 05:26:10 +0000 Subject: [PATCH] now all tests pass here as well --- Code/ChemicalFeatures/Wrap/testData/feat.pkl | 2 +- Code/ChemicalFeatures/Wrap/testFeatures.py | 8 ++++---- Code/ChemicalFeatures/Wrap/test_list.py | 2 +- Code/ChemicalFeatures/test_list.py | 2 +- .../MetricMatrixCalc/Wrap/testMatricCalc.py | 6 +++--- Code/DataManip/MetricMatrixCalc/Wrap/test_list.py | 2 +- Code/DataManip/MetricMatrixCalc/test_list.py | 2 +- Code/DataStructs/Wrap/testBV.py | 4 ++-- Code/DataStructs/Wrap/testData/dvvs.pkl | 10 +++++----- Code/DataStructs/Wrap/testData/isiv.pkl | 2 +- Code/DataStructs/Wrap/testData/lsiv.pkl | 2 +- Code/DataStructs/Wrap/testDiscreteValueVect.py | 4 ++-- Code/DataStructs/Wrap/testSparseIntVect.py | 4 ++-- Code/DataStructs/Wrap/test_list.py | 2 +- Code/DataStructs/test_list.py | 5 +++++ Code/Demos/SWIG/java_example/test_list.py | 2 +- Code/DistGeom/Wrap/rough_test.py | 4 ++-- Code/DistGeom/Wrap/test_list.py | 2 +- Code/DistGeom/test_list.py | 2 +- Code/Features/test_list.py | 2 +- Code/ForceField/test_list.py | 2 +- Code/Geometry/Wrap/testGeometry.py | 6 +++--- Code/Geometry/Wrap/test_list.py | 2 +- Code/Geometry/test_list.py | 2 +- .../ChemReactions/Wrap/testReactionWrapper.py | 10 +++++----- Code/GraphMol/ChemReactions/Wrap/test_list.py | 2 +- Code/GraphMol/ChemReactions/test_list.py | 2 +- Code/GraphMol/ChemTransforms/test_list.py | 2 +- Code/GraphMol/Depictor/Wrap/testDepictor.py | 10 +++++----- Code/GraphMol/Depictor/Wrap/test_list.py | 2 +- Code/GraphMol/Depictor/test_list.py | 2 +- .../Descriptors/Wrap/testMolDescriptors.py | 8 ++++---- Code/GraphMol/Descriptors/test_list.py | 2 +- Code/GraphMol/DistGeomHelpers/Wrap/testDistGeom.py | 10 +++++----- Code/GraphMol/DistGeomHelpers/Wrap/test_list.py | 2 +- Code/GraphMol/DistGeomHelpers/test_list.py | 2 +- Code/GraphMol/FileParsers/test_list.py | 2 +- Code/GraphMol/Fingerprints/test_list.py | 2 +- .../GraphMol/ForceFieldHelpers/Wrap/testHelpers.py | 6 +++--- Code/GraphMol/ForceFieldHelpers/test_list.py | 2 +- Code/GraphMol/FragCatalog/Wrap/rough_test.py | 10 +++++----- Code/GraphMol/FragCatalog/Wrap/test_list.py | 2 +- Code/GraphMol/FragCatalog/test_list.py | 2 +- Code/GraphMol/MolAlign/Wrap/testMolAlign.py | 6 +++--- Code/GraphMol/MolAlign/Wrap/test_list.py | 2 +- Code/GraphMol/MolAlign/test_list.py | 2 +- Code/GraphMol/MolCatalog/Wrap/rough_test.py | 8 ++++---- Code/GraphMol/MolCatalog/Wrap/test_list.py | 2 +- Code/GraphMol/MolCatalog/test_list.py | 2 +- .../Wrap/testChemicalFeatures.py | 8 ++++---- .../GraphMol/MolChemicalFeatures/Wrap/test_list.py | 2 +- Code/GraphMol/MolChemicalFeatures/test_list.py | 2 +- .../MolTransforms/Wrap/testMolTransforms.py | 10 +++++----- Code/GraphMol/MolTransforms/Wrap/test_list.py | 2 +- Code/GraphMol/MolTransforms/test_list.py | 2 +- .../PartialCharges/Wrap/testPartialCharges.py | 6 +++--- Code/GraphMol/PartialCharges/Wrap/test_list.py | 2 +- Code/GraphMol/SLNParse/Wrap/testSLN.py | 8 ++++---- Code/GraphMol/SLNParse/Wrap/test_list.py | 2 +- Code/GraphMol/SLNParse/test_list.py | 2 +- .../GraphMol/ShapeHelpers/Wrap/testShapeHelpers.py | 14 +++++++------- Code/GraphMol/ShapeHelpers/Wrap/test_list.py | 2 +- Code/GraphMol/ShapeHelpers/test_list.py | 2 +- Code/GraphMol/SmilesParse/test_list.py | 2 +- Code/GraphMol/Subgraphs/test_list.py | 2 +- Code/GraphMol/Substruct/test_list.py | 2 +- Code/GraphMol/UnitTestQueryMol.py | 2 +- Code/GraphMol/Wrap/rough_test.py | 10 +++++----- Code/GraphMol/Wrap/testConformer.py | 6 +++--- Code/GraphMol/Wrap/test_list.py | 2 +- Code/GraphMol/test_list.py | 2 +- Code/ML/FeatureSelect/Wrap/testCMIM.py | 6 +++--- Code/ML/FeatureSelect/Wrap/test_list.py | 6 ++++++ Code/ML/InfoTheory/Wrap/testData/Issue237.pkl | 2 +- Code/ML/InfoTheory/Wrap/testRanker.py | 6 +++--- Code/ML/InfoTheory/Wrap/test_list.py | 6 ++++++ Code/ML/test_list.py | 2 +- Code/Numerics/Alignment/Wrap/testAlignment.py | 6 +++--- Code/Numerics/Alignment/Wrap/test_list.py | 2 +- Code/Numerics/Alignment/test_list.py | 2 +- Code/Numerics/EigenSolvers/test_list.py | 2 +- Code/Numerics/Optimizer/test_list.py | 2 +- Code/Numerics/test_list.py | 2 +- Code/Query/test_list.py | 2 +- Code/RDGeneral/test_list.py | 2 +- Code/SimDivPickers/Wrap/testMaxMin.py | 4 ++-- Code/SimDivPickers/Wrap/testPickers.py | 8 ++++---- Code/SimDivPickers/Wrap/test_list.py | 6 ++++++ Code/test_list.py | 2 +- 89 files changed, 183 insertions(+), 160 deletions(-) diff --git a/Code/ChemicalFeatures/Wrap/testData/feat.pkl b/Code/ChemicalFeatures/Wrap/testData/feat.pkl index 12cd7af7d..827ce2820 100644 --- a/Code/ChemicalFeatures/Wrap/testData/feat.pkl +++ b/Code/ChemicalFeatures/Wrap/testData/feat.pkl @@ -1,4 +1,4 @@ -cChem.rdChemicalFeatures +crdkit.Chem.rdChemicalFeatures FreeChemicalFeature p1 (S'\x10\x00\x00\x00\x0b\x00\x00\x00HBondDonor\x00\x0c\x00\x00\x00HBondDonor1\x00\x00\x00\x00\x00\x00\x00\xf0?\x00\x00\x00\x00\x00\x00\x00@\x00\x00\x00\x00\x00\x00\x08@' diff --git a/Code/ChemicalFeatures/Wrap/testFeatures.py b/Code/ChemicalFeatures/Wrap/testFeatures.py index b9dfb0e15..4195404b1 100644 --- a/Code/ChemicalFeatures/Wrap/testFeatures.py +++ b/Code/ChemicalFeatures/Wrap/testFeatures.py @@ -4,13 +4,13 @@ # # @@ All Rights Reserved @@ # -import RDConfig +from rdkit import RDConfig import os -import Chem -from Chem import ChemicalFeatures +from rdkit import Chem +from rdkit.Chem import ChemicalFeatures import unittest import cPickle -from Geometry import rdGeometry as geom +from rdkit.Geometry import rdGeometry as geom def feq(v1,v2,tol2=1e-4): return abs(v1-v2)<=tol2 diff --git a/Code/ChemicalFeatures/Wrap/test_list.py b/Code/ChemicalFeatures/Wrap/test_list.py index c239c6e98..e3485eeb8 100644 --- a/Code/ChemicalFeatures/Wrap/test_list.py +++ b/Code/ChemicalFeatures/Wrap/test_list.py @@ -9,6 +9,6 @@ longTests=[] if __name__=='__main__': import sys - import TestRunner + from rdkit import TestRunner failed,tests = TestRunner.RunScript('test_list.py',0,1) sys.exit(len(failed)) diff --git a/Code/ChemicalFeatures/test_list.py b/Code/ChemicalFeatures/test_list.py index 522386e66..0189030b2 100644 --- a/Code/ChemicalFeatures/test_list.py +++ b/Code/ChemicalFeatures/test_list.py @@ -7,6 +7,6 @@ tests=[ if __name__=='__main__': import sys - import TestRunner + from rdkit import TestRunner failed,tests = TestRunner.RunScript('test_list.py',0,1) sys.exit(len(failed)) diff --git a/Code/DataManip/MetricMatrixCalc/Wrap/testMatricCalc.py b/Code/DataManip/MetricMatrixCalc/Wrap/testMatricCalc.py index b33c770be..6a369f973 100755 --- a/Code/DataManip/MetricMatrixCalc/Wrap/testMatricCalc.py +++ b/Code/DataManip/MetricMatrixCalc/Wrap/testMatricCalc.py @@ -1,9 +1,9 @@ -import RDConfig +from rdkit import RDConfig import unittest -from DataManip.Metric import rdMetricMatrixCalc as rdmmc +from rdkit.DataManip.Metric import rdMetricMatrixCalc as rdmmc import numpy import random -import DataStructs +from rdkit import DataStructs def feq(v1,v2,tol2=1e-4): return abs(v1-v2)<=tol2 diff --git a/Code/DataManip/MetricMatrixCalc/Wrap/test_list.py b/Code/DataManip/MetricMatrixCalc/Wrap/test_list.py index 45e882ea4..5ffdffe34 100755 --- a/Code/DataManip/MetricMatrixCalc/Wrap/test_list.py +++ b/Code/DataManip/MetricMatrixCalc/Wrap/test_list.py @@ -7,6 +7,6 @@ longTests=[] if __name__=='__main__': import sys - import TestRunner + from rdkit import TestRunner failed,tests = TestRunner.RunScript('test_list.py',0,1) sys.exit(len(failed)) diff --git a/Code/DataManip/MetricMatrixCalc/test_list.py b/Code/DataManip/MetricMatrixCalc/test_list.py index 2f439333a..d593c1e51 100755 --- a/Code/DataManip/MetricMatrixCalc/test_list.py +++ b/Code/DataManip/MetricMatrixCalc/test_list.py @@ -6,6 +6,6 @@ longTests=[] if __name__=='__main__': import sys - import TestRunner + from rdkit import TestRunner failed,tests = TestRunner.RunScript('test_list.py',0,1) sys.exit(len(failed)) diff --git a/Code/DataStructs/Wrap/testBV.py b/Code/DataStructs/Wrap/testBV.py index 8be4a2934..bc63c5fe7 100755 --- a/Code/DataStructs/Wrap/testBV.py +++ b/Code/DataStructs/Wrap/testBV.py @@ -1,5 +1,5 @@ -import DataStructs -import RDConfig +from rdkit import DataStructs +from rdkit import RDConfig import unittest import cPickle as pickle import random diff --git a/Code/DataStructs/Wrap/testData/dvvs.pkl b/Code/DataStructs/Wrap/testData/dvvs.pkl index 7f6bb32d3..68de75800 100644 --- a/Code/DataStructs/Wrap/testData/dvvs.pkl +++ b/Code/DataStructs/Wrap/testData/dvvs.pkl @@ -1,24 +1,24 @@ -cDataStructs.cDataStructs +crdkit.DataStructs.cDataStructs DiscreteValueVect p1 (S'\xff\xff\xff\xff\x00\x00\x00\x00\x01\x00\x00\x00\x01\x00\x00\x00\x1e\x00\x00\x00\x01\x00\x00\x00UUU\x15' tRp2 -.cDataStructs.cDataStructs +.crdkit.DataStructs.cDataStructs DiscreteValueVect p1 (S'\xff\xff\xff\xff\x01\x00\x00\x00\x02\x00\x00\x00\x03\x00\x00\x00\x1e\x00\x00\x00\x02\x00\x00\x00\xe4\xe4\xe4\xe4\xe4\xe4\xe4\x04' tRp2 -.cDataStructs.cDataStructs +.crdkit.DataStructs.cDataStructs DiscreteValueVect p1 (S'\xff\xff\xff\xff\x02\x00\x00\x00\x04\x00\x00\x00\x0f\x00\x00\x00\x10\x00\x00\x00\x02\x00\x00\x00\x102Tv\x98\xba\xdc\xfe' tRp2 -.cDataStructs.cDataStructs +.crdkit.DataStructs.cDataStructs DiscreteValueVect p1 (S'\xff\xff\xff\xff\x03\x00\x00\x00\x08\x00\x00\x00\xff\x00\x00\x00\x05\x00\x00\x00\x02\x00\x00\x00"\xa7\x038\x80\x00\x00\x00' tRp2 -.cDataStructs.cDataStructs +.crdkit.DataStructs.cDataStructs DiscreteValueVect p1 (S'\xff\xff\xff\xff\x04\x00\x00\x00\x10\x00\x00\x00\xff\xff\x00\x00\x03\x00\x00\x00\x02\x00\x00\x00)\tB\xfc"\x00\x00\x00' diff --git a/Code/DataStructs/Wrap/testData/isiv.pkl b/Code/DataStructs/Wrap/testData/isiv.pkl index ebbf6158c..44b4f1fdf 100644 --- a/Code/DataStructs/Wrap/testData/isiv.pkl +++ b/Code/DataStructs/Wrap/testData/isiv.pkl @@ -1,4 +1,4 @@ -cDataStructs.cDataStructs +crdkit.DataStructs.cDataStructs IntSparseIntVect p1 (S'\x01\x00\x00\x00\x04\x00\x00\x00\x00\x00 \x00\x03\x00\x00\x00\x00\x00\x00\x00\x01\x00\x00\x00\x02\x00\x00\x00\x02\x00\x00\x00\x00\x10\x00\x00\x03\x00\x00\x00' diff --git a/Code/DataStructs/Wrap/testData/lsiv.pkl b/Code/DataStructs/Wrap/testData/lsiv.pkl index abbea7982..99716690a 100644 --- a/Code/DataStructs/Wrap/testData/lsiv.pkl +++ b/Code/DataStructs/Wrap/testData/lsiv.pkl @@ -1,4 +1,4 @@ -cDataStructs.cDataStructs +crdkit.DataStructs.cDataStructs LongSparseIntVect p1 (S'\x01\x00\x00\x00\x08\x00\x00\x00\x00\x00\x00\x00\x00\x04\x00\x00\x03\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x01\x00\x00\x00\x02\x00\x00\x00\x00\x00\x00\x00\x02\x00\x00\x00\x00\x00\x00\x00\x08\x00\x00\x00\x03\x00\x00\x00' diff --git a/Code/DataStructs/Wrap/testDiscreteValueVect.py b/Code/DataStructs/Wrap/testDiscreteValueVect.py index cba2c7f62..9931e2bab 100644 --- a/Code/DataStructs/Wrap/testDiscreteValueVect.py +++ b/Code/DataStructs/Wrap/testDiscreteValueVect.py @@ -4,10 +4,10 @@ # # @@ All Rights Reserved @@ # -import RDConfig +from rdkit import RDConfig import os,sys,cPickle import unittest -import DataStructs as ds +from rdkit import DataStructs as ds class TestCase(unittest.TestCase): def setUp(self) : diff --git a/Code/DataStructs/Wrap/testSparseIntVect.py b/Code/DataStructs/Wrap/testSparseIntVect.py index 2a3b9d7b1..cacf4b48f 100644 --- a/Code/DataStructs/Wrap/testSparseIntVect.py +++ b/Code/DataStructs/Wrap/testSparseIntVect.py @@ -4,10 +4,10 @@ # # @@ All Rights Reserved @@ # -import RDConfig +from rdkit import RDConfig import os,sys,cPickle import unittest -import DataStructs as ds +from rdkit import DataStructs as ds def feq(v1,v2,tol=1e-4): return abs(v1-v2)