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Viewing changes to Code/GraphMol/MolChemicalFeatures/Wrap/testChemicalFeatures.py

Committer: Package Import Robot
Author(s): Michael Banck
Date: 2012-05-18 15:09:10 UTC
mfrom: (2.1.2 sid)
Revision ID: package-import@ubuntu.com-20120518150910-0wavbii0kr13pifa

Tags: 201203-1

New upstream release.

files added:
Code/Demos/RDKit/GettingStarted/CMakeLists.txt

Code/GraphMol/ChemTransforms/testData/ethanol.mol

Code/GraphMol/DistGeomHelpers/test_data/Issue3483968.mol

Code/GraphMol/FileParsers/test_data/Issue3374639.1.mol

Code/GraphMol/FileParsers/test_data/Issue3374639.2.mol

Code/GraphMol/FileParsers/test_data/Issue3374639.full.mol

Code/GraphMol/FileParsers/test_data/Issue3375647.1.mol

Code/GraphMol/FileParsers/test_data/Issue3375647.2.mol

Code/GraphMol/FileParsers/test_data/Issue3375684.1.mol

Code/GraphMol/FileParsers/test_data/Issue3375684.2.mol

Code/GraphMol/FileParsers/test_data/Issue3392107.1.mol

Code/GraphMol/FileParsers/test_data/Issue3399798.2.mol2

Code/GraphMol/FileParsers/test_data/Issue3399798.mol2

Code/GraphMol/FileParsers/test_data/Issue3432136_1.mol

Code/GraphMol/FileParsers/test_data/Issue3432136_1.v3k.mol

Code/GraphMol/FileParsers/test_data/Issue3432136_2.mol

Code/GraphMol/FileParsers/test_data/Issue3432136_2.v3k.mol

Code/GraphMol/FileParsers/test_data/Issue3477283.mol

Code/GraphMol/FileParsers/test_data/Issue3482695.sdf

Code/GraphMol/FileParsers/test_data/Issue3514824.2.mol

Code/GraphMol/FileParsers/test_data/Issue3514824.mol

Code/GraphMol/FileParsers/test_data/chiral_phosphorous.1.mol

Code/GraphMol/FileParsers/test_data/chiral_phosphorous.2.mol

Code/GraphMol/FileParsers/test_data/chiral_phosphorous.3.mol

Code/GraphMol/FileParsers/test_data/chiral_phosphorous.4.mol

Code/GraphMol/FileParsers/test_data/missingCR.sdf

Code/GraphMol/FileParsers/test_data/three_coordinate_chirality.1.mol

Code/GraphMol/FileParsers/test_data/three_coordinate_chirality.2.mol

Code/GraphMol/FileParsers/test_data/three_coordinate_chirality.3.mol

Code/GraphMol/FileParsers/test_data/three_coordinate_chirality.4.mol

Code/GraphMol/FileParsers/test_data/three_coordinate_chirality.5.mol

Code/GraphMol/FileParsers/test_data/three_coordinate_chirality.6.mol

Code/GraphMol/Wrap/ForwardSDMolSupplier.cpp

Code/GraphMol/test_data/Issue3480481.mol

Code/JavaWrappers/AvalonLib.i

Code/JavaWrappers/DiversityPick.h

Code/JavaWrappers/DiversityPick.i

Code/JavaWrappers/gmwrapper/src-test/org/RDKit/AvalonLibTests.java

Code/JavaWrappers/gmwrapper/src-test/org/RDKit/InchiTests.java

Code/PgSQL/rdkit/expected/bfpgist-91.out

Code/PgSQL/rdkit/expected/bfpgist-pre91.out

Code/PgSQL/rdkit/expected/rdkit-91.out

Code/PgSQL/rdkit/expected/rdkit-pre91.out

Code/PgSQL/rdkit/rdkit.control

Code/PgSQL/rdkit/rdkit.sql91.in

Code/PgSQL/rdkit/sql/bfpgist-91.sql

Code/PgSQL/rdkit/sql/bfpgist-pre91.sql

Code/PgSQL/rdkit/sql/rdkit-91.sql

Code/PgSQL/rdkit/sql/rdkit-pre91.sql

Code/RDBoost/python_streambuf.h

Code/doxygen

Code/doxygen/doxygen.config

Code/doxygen/rdkdocs_footer.html

Code/doxygen/rdkdocs_header.html

Code/doxygen/rdkdocs_stylesheet.css

Data/struchk

Data/struchk/checkfgs.chk

Data/struchk/checkfgs.opt

Data/struchk/checkfgs.trn

Docs/Analysis/ForceField

Docs/Analysis/ForceField/ForceFieldTerms.new.odt

Docs/Analysis/ForceField/UFF Parameters.ods

Docs/Book

Docs/Book/GettingStartedInPython.rst

Docs/Book/Makefile

Docs/Book/RDKit.pdf

Docs/Book/RDKit_Book.rst

Docs/Book/_static

Docs/Book/_templates

Docs/Book/conf.py

Docs/Book/data

Docs/Book/data/5ht3ligs.sdf

Docs/Book/data/AmideBond.rxn

Docs/Book/data/MinimalFeatures.fdef

Docs/Book/data/actives_5ht3.sdf

Docs/Book/data/bzr.sdf

Docs/Book/data/bzr.smi

Docs/Book/data/chiral.mol

Docs/Book/data/input.mol

Docs/Book/data/invalid.mol

Docs/Book/data/solubility.test.sdf

Docs/Book/data/solubility.train.sdf

Docs/Book/exts

Docs/Book/exts/extapi.py

Docs/Book/images

Docs/Book/images/picture_0.png

Docs/Book/images/picture_1.png

Docs/Book/images/picture_10.jpg

Docs/Book/images/picture_2.png

Docs/Book/images/picture_3.png

Docs/Book/images/picture_4.png

Docs/Book/images/picture_5.png

Docs/Book/images/picture_6.png

Docs/Book/images/picture_7.png

Docs/Book/images/picture_8.png

Docs/Book/images/picture_9.png

Docs/Book/index.rst

External/AvalonTools

External/AvalonTools/AvalonTools.cpp

External/AvalonTools/AvalonTools.h

External/AvalonTools/CMakeLists.txt

External/AvalonTools/Wrap

External/AvalonTools/Wrap/CMakeLists.txt

External/AvalonTools/Wrap/pyAvalonTools.cpp

External/AvalonTools/Wrap/testAvalonTools.py

External/AvalonTools/Wrap/test_list.py

External/AvalonTools/test1.cpp

External/AvalonTools/test_list.py

External/INCHI-API/test.cpp

debian/watch

rdkit-config-version.cmake.in

rdkit-config.cmake.in

rdkit/Avalon

rdkit/Avalon/__init__.py

rdkit/Chem/Draw/IPythonConsole.py

files removed:
Code/PgSQL/rdkit/expected/bfpgist.out

Code/PgSQL/rdkit/expected/rdkit.out

Code/PgSQL/rdkit/results

Code/PgSQL/rdkit/sql/bfpgist.sql

Code/PgSQL/rdkit/sql/rdkit.sql

Code/RDGeneral/versions.h

Code/doxygen.config

rdkit/ML/Composite/CompositeCOM.py

rdkit/ML/Descriptors/DescriptorsCOM.py

rdkit/Reports

rdkit/Reports/HTMLReport.py

rdkit/Reports/PDFReport.py

rdkit/Reports/RD-Logo.jpg

rdkit/Reports/RDOnline-Logo.jpg

rdkit/Reports/ReportUtils.py

rdkit/Reports/__init__.py

rdkit/Reports/test_list.py

rdkit/WebUtils

rdkit/WebUtils/ChemdrawPlugin.py

rdkit/WebUtils/General.py

rdkit/WebUtils/Storage.py

rdkit/WebUtils/WebStore.py

rdkit/WebUtils/__init__.py

rdkit/mixins

rdkit/mixins/Loader.py

rdkit/mixins/StateSaver.py

rdkit/mixins/__init__.py

files modified:
CMakeLists.txt

Code/CMakeLists.txt

Code/DataStructs/BitOps.cpp

Code/DataStructs/BitOps.h

Code/DataStructs/Wrap/SparseIntVect.cpp

Code/DataStructs/Wrap/testBV.py

Code/DataStructs/Wrap/wrap_BitOps.cpp

Code/DataStructs/Wrap/wrap_ExplicitBV.cpp

Code/DataStructs/Wrap/wrap_SparseBV.cpp

Code/DataStructs/Wrap/wrap_Utils.cpp

Code/DataStructs/testDatastructs.cpp

Code/Demos/RDKit/GettingStarted/sample.cpp

Code/ForceField/ForceField.cpp

Code/Geometry/Wrap/Point.cpp

Code/Geometry/Wrap/testGeometry.py

Code/Geometry/point.cpp

Code/Geometry/point.h

Code/GraphMol/AddHs.cpp

Code/GraphMol/Atom.cpp

Code/GraphMol/Atom.h

Code/GraphMol/CMakeLists.txt

Code/GraphMol/ChemReactions/CMakeLists.txt

Code/GraphMol/ChemReactions/Reaction.cpp

Code/GraphMol/ChemReactions/Reaction.h

Code/GraphMol/ChemReactions/ReactionParser.h

Code/GraphMol/ChemReactions/Wrap/rdChemReactions.cpp

Code/GraphMol/ChemReactions/Wrap/testReactionWrapper.py

Code/GraphMol/ChemReactions/testReaction.cpp

Code/GraphMol/ChemTransforms/ChemTransforms.cpp

Code/GraphMol/ChemTransforms/testChemTransforms.cpp

Code/GraphMol/Chirality.cpp

Code/GraphMol/ConjugHybrid.cpp

Code/GraphMol/Depictor/CMakeLists.txt

Code/GraphMol/Depictor/DepictUtils.h

Code/GraphMol/Depictor/EmbeddedFrag.h

Code/GraphMol/Depictor/RDDepictor.h

Code/GraphMol/Depictor/testDepictor.cpp

Code/GraphMol/Descriptors/CMakeLists.txt

Code/GraphMol/Descriptors/Crippen.cpp

Code/GraphMol/Descriptors/Crippen.h

Code/GraphMol/Descriptors/Lipinski.cpp

Code/GraphMol/Descriptors/Lipinski.h

Code/GraphMol/Descriptors/MolSurf.cpp

Code/GraphMol/Descriptors/Wrap/rdMolDescriptors.cpp

Code/GraphMol/Descriptors/Wrap/testMolDescriptors.py

Code/GraphMol/Descriptors/test.cpp

Code/GraphMol/DistGeomHelpers/CMakeLists.txt

Code/GraphMol/DistGeomHelpers/Embedder.cpp

Code/GraphMol/DistGeomHelpers/Embedder.h

Code/GraphMol/DistGeomHelpers/Wrap/rdDistGeom.cpp

Code/GraphMol/DistGeomHelpers/testDgeomHelpers.cpp

Code/GraphMol/FileParsers/FileParserUtils.h

Code/GraphMol/FileParsers/FileParsers.h

Code/GraphMol/FileParsers/ForwardSDMolSupplier.cpp

Code/GraphMol/FileParsers/Mol2FileParser.cpp

Code/GraphMol/FileParsers/MolFileParser.cpp

Code/GraphMol/FileParsers/MolFileStereochem.cpp

Code/GraphMol/FileParsers/MolFileWriter.cpp

Code/GraphMol/FileParsers/MolSupplier.h

Code/GraphMol/FileParsers/MolWriters.h

Code/GraphMol/FileParsers/SDMolSupplier.cpp

Code/GraphMol/FileParsers/SDWriter.cpp

Code/GraphMol/FileParsers/SmilesMolSupplier.cpp

Code/GraphMol/FileParsers/TDTMolSupplier.cpp

Code/GraphMol/FileParsers/test1.cpp

Code/GraphMol/FileParsers/testMol2ToMol.cpp

Code/GraphMol/FileParsers/testMolSupplier.cpp

Code/GraphMol/FileParsers/test_data/NCI_aids_few.sdf

Code/GraphMol/FindRings.cpp

Code/GraphMol/Fingerprints/AtomPairs.cpp

Code/GraphMol/Fingerprints/AtomPairs.h

Code/GraphMol/Fingerprints/CMakeLists.txt

Code/GraphMol/Fingerprints/Fingerprints.cpp

Code/GraphMol/Fingerprints/Fingerprints.h

Code/GraphMol/Fingerprints/MorganFingerprints.cpp

Code/GraphMol/Fingerprints/MorganFingerprints.h

Code/GraphMol/Fingerprints/test1.cpp

Code/GraphMol/ForceFieldHelpers/testHelpers.cpp

Code/GraphMol/Kekulize.cpp

Code/GraphMol/MolChemicalFeatures/CMakeLists.txt

Code/GraphMol/MolChemicalFeatures/Wrap/testChemicalFeatures.py

Code/GraphMol/MolOps.cpp

Code/GraphMol/MolOps.h

Code/GraphMol/MolPickler.cpp

Code/GraphMol/PartialCharges/GasteigerCharges.cpp

Code/GraphMol/PartialCharges/GasteigerParams.cpp

Code/GraphMol/PartialCharges/GasteigerParams.h

Code/GraphMol/PeriodicTable.h

Code/GraphMol/QueryAtom.h

Code/GraphMol/QueryOps.h

Code/GraphMol/ROMol.cpp

Code/GraphMol/RWMol.h

Code/GraphMol/Rings.h

Code/GraphMol/SmilesParse/CMakeLists.txt

Code/GraphMol/SmilesParse/SmartsWrite.cpp

Code/GraphMol/SmilesParse/SmilesParse.cpp

Code/GraphMol/SmilesParse/SmilesWrite.cpp

Code/GraphMol/SmilesParse/SmilesWrite.h

Code/GraphMol/SmilesParse/smarts.ll

Code/GraphMol/SmilesParse/smarts.yy

Code/GraphMol/SmilesParse/smatest.cpp

Code/GraphMol/SmilesParse/smiles.ll

Code/GraphMol/SmilesParse/smiles.yy

Code/GraphMol/SmilesParse/test.cpp

Code/GraphMol/Wrap/Atom.cpp

Code/GraphMol/Wrap/Bond.cpp

Code/GraphMol/Wrap/CMakeLists.txt

Code/GraphMol/Wrap/CompressedSDMolSupplier.cpp

Code/GraphMol/Wrap/EditableMol.cpp

Code/GraphMol/Wrap/Mol.cpp

Code/GraphMol/Wrap/MolOps.cpp

Code/GraphMol/Wrap/MolSupplier.h

Code/GraphMol/Wrap/SDMolSupplier.cpp

Code/GraphMol/Wrap/SDWriter.cpp

Code/GraphMol/Wrap/SmilesWriter.cpp

Code/GraphMol/Wrap/TDTWriter.cpp

Code/GraphMol/Wrap/rdmolfiles.cpp

Code/GraphMol/Wrap/rough_test.py

Code/GraphMol/cptest.cpp

Code/GraphMol/molopstest.cpp

Code/GraphMol/querytest.cpp

Code/GraphMol/testChirality.cpp

Code/GraphMol/testPickler.cpp

Code/JavaWrappers/CMakeLists.txt

Code/JavaWrappers/ChemTransforms.i

Code/JavaWrappers/Depict.h

Code/JavaWrappers/Fingerprints.i

Code/JavaWrappers/MolOps.i

Code/JavaWrappers/gmwrapper/CMakeLists.txt

Code/JavaWrappers/gmwrapper/GraphMolJava.i

Code/JavaWrappers/gmwrapper/src-test/org/RDKit/BasicMoleculeTests.java

Code/JavaWrappers/gmwrapper/src-test/org/RDKit/ChemReactionTests.java

Code/ML/Cluster/Murtagh/CMakeLists.txt

Code/Numerics/Optimizer/BFGSOpt.cpp

Code/Numerics/Optimizer/BFGSOpt.h

Code/Numerics/Optimizer/LinearSearch.cpp

Code/PgSQL/rdkit/Makefile

Code/PgSQL/rdkit/README

Code/PgSQL/rdkit/adapter.cpp

Code/PgSQL/rdkit/bfp_op.c

Code/PgSQL/rdkit/expected/fps.out

Code/PgSQL/rdkit/guc.c

Code/PgSQL/rdkit/mol_op.c

Code/PgSQL/rdkit/rdkit.h

Code/PgSQL/rdkit/rdkit.sql.in

Code/PgSQL/rdkit/rdkit_gist.c

Code/PgSQL/rdkit/rdkit_io.c

Code/PgSQL/rdkit/sfp_op.c

Code/PgSQL/rdkit/sql/fps.sql

Code/Query/AndQuery.h

Code/Query/OrQuery.h

Code/Query/Query.h

Code/Query/SetQuery.h

Code/Query/XOrQuery.h

Code/RDBoost/CMakeLists.txt

Code/RDBoost/Wrap.cpp

Code/RDBoost/Wrap.h

Code/RDBoost/Wrap/RDBase.cpp

Code/SimDivPickers/MaxMinPicker.h

Code/cmake/Modules/FindInchi.cmake

Code/cmake/Modules/RDKitUtils.cmake

Data/Crippen.txt

Data/FragmentDescriptors.csv

Data/FunctionalGroups.txt

Data/NCI/first_200.props.sdf

Docs/SoftwareRequirements.txt

External/CMakeLists.txt

External/INCHI-API/CMakeLists.txt

External/INCHI-API/README

External/INCHI-API/Wrap/CMakeLists.txt

External/INCHI-API/download-inchi.sh

External/INCHI-API/inchi.cpp

ReleaseNotes.txt

debian/changelog

debian/control

debian/rdkit-doc.install

debian/rules

rdkit/Chem/AllChem.py

rdkit/Chem/BRICS.py

rdkit/Chem/Descriptors.py

rdkit/Chem/Draw/MolDrawing.py

rdkit/Chem/Draw/__init__.py

rdkit/Chem/Draw/cairoCanvas.py

rdkit/Chem/FragmentCatalog.py

rdkit/Chem/Lipinski.py

rdkit/Chem/Pharm3D/EmbedLib.py

rdkit/Chem/Pharm3D/UnitTestEmbed.py

rdkit/Chem/UnitTestInchi.py

rdkit/Dbase/DbUtils.py

rdkit/Dbase/UnitTestDbUtils.py

rdkit/Excel/__init__.py

rdkit/ML/AnalyzeComposite.py

rdkit/ML/Descriptors/MoleculeDescriptors.py

rdkit/ML/ModelPackage/UnitTestPackage.py

rdkit/ML/ScreenComposite.py

rdkit/TestRunner.py

rdkit/VLib/NodeLib/SmilesDupeFilter.py

rdkit/epydoc.config

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Code/GraphMol/MolChemicalFeatures/Wrap/testChemicalFeatures.py

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def testParseErrorHandling(self):

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fdefBlock = \

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"""DefineFeature HDonor1 [N,O;!HO]

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"""DefineFeature HDonor1 [N,O;!HQ]

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Family HBondDonor

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Weights 1.0

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EndFeature

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