MANIFEST.in
README.md
setup.cfg
setup.py
FastCPPUtils/CMakeLists.txt
FastCPPUtils/FastCPPUtils.h
FastCPPUtils/math_wrappers.cpp
FastCPPUtils/math_wrappers.h
FastCPPUtils/rpoly.c
csm/__init__.py
csm/version.py
csm.egg-info/PKG-INFO
csm.egg-info/SOURCES.txt
csm.egg-info/dependency_links.txt
csm.egg-info/entry_points.txt
csm.egg-info/requires.txt
csm.egg-info/top_level.txt
csm/CPP_wrapper/fast.cpp
csm/calculations/__init__.py
csm/calculations/basic_calculations.py
csm/calculations/constants.py
csm/calculations/data_classes.py
csm/calculations/exact_calculations.py
csm/calculations/permuters.py
csm/calculations/trivial_calculations.py
csm/calculations/approx/__init__.py
csm/calculations/approx/approximators.py
csm/calculations/approx/dirs.py
csm/calculations/approx/perm_builders.py
csm/calculations/approx/statistics.py
csm/input_output/__init__.py
csm/input_output/arguments.py
csm/input_output/formatters.py
csm/input_output/readers.py
csm/input_output/writers.py
csm/main/__init__.py
csm/main/csm_run.py
csm/main/normcsm.py
csm/main/openbabel_fix.py
csm/molecule/__init__.py
csm/molecule/atom.py
csm/molecule/molecule.py
csm/molecule/normalizations.py
include/Eigen/Array
include/Eigen/CMakeLists.txt
include/Eigen/Cholesky
include/Eigen/CholmodSupport
include/Eigen/Core
include/Eigen/Dense
include/Eigen/Eigen
include/Eigen/Eigen2Support
include/Eigen/Eigenvalues
include/Eigen/Geometry
include/Eigen/Householder
include/Eigen/IterativeLinearSolvers
include/Eigen/Jacobi
include/Eigen/LU
include/Eigen/LeastSquares
include/Eigen/MetisSupport
include/Eigen/OrderingMethods
include/Eigen/PaStiXSupport
include/Eigen/PardisoSupport
include/Eigen/QR
include/Eigen/QtAlignedMalloc
include/Eigen/SPQRSupport
include/Eigen/SVD
include/Eigen/Sparse
include/Eigen/SparseCholesky
include/Eigen/SparseCore
include/Eigen/SparseLU
include/Eigen/SparseQR
include/Eigen/StdDeque
include/Eigen/StdList
include/Eigen/StdVector
include/Eigen/SuperLUSupport
include/Eigen/UmfPackSupport
include/Eigen/src/CMakeLists.txt
include/Eigen/src/Cholesky/CMakeLists.txt
include/Eigen/src/Cholesky/LDLT.h
include/Eigen/src/Cholesky/LLT.h
include/Eigen/src/Cholesky/LLT_MKL.h
include/Eigen/src/CholmodSupport/CMakeLists.txt
include/Eigen/src/CholmodSupport/CholmodSupport.h
include/Eigen/src/Core/Array.h
include/Eigen/src/Core/ArrayBase.h
include/Eigen/src/Core/ArrayWrapper.h
include/Eigen/src/Core/Assign.h
include/Eigen/src/Core/Assign_MKL.h
include/Eigen/src/Core/BandMatrix.h
include/Eigen/src/Core/Block.h
include/Eigen/src/Core/BooleanRedux.h
include/Eigen/src/Core/CMakeLists.txt
include/Eigen/src/Core/CommaInitializer.h
include/Eigen/src/Core/CoreIterators.h
include/Eigen/src/Core/CwiseBinaryOp.h
include/Eigen/src/Core/CwiseNullaryOp.h
include/Eigen/src/Core/CwiseUnaryOp.h
include/Eigen/src/Core/CwiseUnaryView.h
include/Eigen/src/Core/DenseBase.h
include/Eigen/src/Core/DenseCoeffsBase.h
include/Eigen/src/Core/DenseStorage.h
include/Eigen/src/Core/Diagonal.h
include/Eigen/src/Core/DiagonalMatrix.h
include/Eigen/src/Core/DiagonalProduct.h
include/Eigen/src/Core/Dot.h
include/Eigen/src/Core/EigenBase.h
include/Eigen/src/Core/Flagged.h
include/Eigen/src/Core/ForceAlignedAccess.h
include/Eigen/src/Core/Functors.h
include/Eigen/src/Core/Fuzzy.h
include/Eigen/src/Core/GeneralProduct.h
include/Eigen/src/Core/GenericPacketMath.h
include/Eigen/src/Core/GlobalFunctions.h
include/Eigen/src/Core/IO.h
include/Eigen/src/Core/Map.h
include/Eigen/src/Core/MapBase.h
include/Eigen/src/Core/MathFunctions.h
include/Eigen/src/Core/Matrix.h
include/Eigen/src/Core/MatrixBase.h
include/Eigen/src/Core/NestByValue.h
include/Eigen/src/Core/NoAlias.h
include/Eigen/src/Core/NumTraits.h
include/Eigen/src/Core/PermutationMatrix.h
include/Eigen/src/Core/PlainObjectBase.h
include/Eigen/src/Core/ProductBase.h
include/Eigen/src/Core/Random.h
include/Eigen/src/Core/Redux.h
include/Eigen/src/Core/Ref.h
include/Eigen/src/Core/Replicate.h
include/Eigen/src/Core/ReturnByValue.h
include/Eigen/src/Core/Reverse.h
include/Eigen/src/Core/Select.h
include/Eigen/src/Core/SelfAdjointView.h
include/Eigen/src/Core/SelfCwiseBinaryOp.h
include/Eigen/src/Core/SolveTriangular.h
include/Eigen/src/Core/StableNorm.h
include/Eigen/src/Core/Stride.h
include/Eigen/src/Core/Swap.h
include/Eigen/src/Core/Transpose.h
include/Eigen/src/Core/Transpositions.h
include/Eigen/src/Core/TriangularMatrix.h
include/Eigen/src/Core/VectorBlock.h
include/Eigen/src/Core/VectorwiseOp.h
include/Eigen/src/Core/Visitor.h
include/Eigen/src/Core/arch/CMakeLists.txt
include/Eigen/src/Core/arch/AltiVec/CMakeLists.txt
include/Eigen/src/Core/arch/AltiVec/Complex.h
include/Eigen/src/Core/arch/AltiVec/PacketMath.h
include/Eigen/src/Core/arch/Default/CMakeLists.txt
include/Eigen/src/Core/arch/Default/Settings.h
include/Eigen/src/Core/arch/NEON/CMakeLists.txt
include/Eigen/src/Core/arch/NEON/Complex.h
include/Eigen/src/Core/arch/NEON/PacketMath.h
include/Eigen/src/Core/arch/SSE/CMakeLists.txt
include/Eigen/src/Core/arch/SSE/Complex.h
include/Eigen/src/Core/arch/SSE/MathFunctions.h
include/Eigen/src/Core/arch/SSE/PacketMath.h
include/Eigen/src/Core/products/CMakeLists.txt
include/Eigen/src/Core/products/CoeffBasedProduct.h
include/Eigen/src/Core/products/GeneralBlockPanelKernel.h
include/Eigen/src/Core/products/GeneralMatrixMatrix.h
include/Eigen/src/Core/products/GeneralMatrixMatrixTriangular.h
include/Eigen/src/Core/products/GeneralMatrixMatrixTriangular_MKL.h
include/Eigen/src/Core/products/GeneralMatrixMatrix_MKL.h
include/Eigen/src/Core/products/GeneralMatrixVector.h
include/Eigen/src/Core/products/GeneralMatrixVector_MKL.h
include/Eigen/src/Core/products/Parallelizer.h
include/Eigen/src/Core/products/SelfadjointMatrixMatrix.h
include/Eigen/src/Core/products/SelfadjointMatrixMatrix_MKL.h
include/Eigen/src/Core/products/SelfadjointMatrixVector.h
include/Eigen/src/Core/products/SelfadjointMatrixVector_MKL.h
include/Eigen/src/Core/products/SelfadjointProduct.h
include/Eigen/src/Core/products/SelfadjointRank2Update.h
include/Eigen/src/Core/products/TriangularMatrixMatrix.h
include/Eigen/src/Core/products/TriangularMatrixMatrix_MKL.h
include/Eigen/src/Core/products/TriangularMatrixVector.h
include/Eigen/src/Core/products/TriangularMatrixVector_MKL.h
include/Eigen/src/Core/products/TriangularSolverMatrix.h
include/Eigen/src/Core/products/TriangularSolverMatrix_MKL.h
include/Eigen/src/Core/products/TriangularSolverVector.h
include/Eigen/src/Core/util/BlasUtil.h
include/Eigen/src/Core/util/CMakeLists.txt
include/Eigen/src/Core/util/Constants.h
include/Eigen/src/Core/util/DisableStupidWarnings.h
include/Eigen/src/Core/util/ForwardDeclarations.h
include/Eigen/src/Core/util/MKL_support.h
include/Eigen/src/Core/util/Macros.h
include/Eigen/src/Core/util/Memory.h
include/Eigen/src/Core/util/Meta.h
include/Eigen/src/Core/util/NonMPL2.h
include/Eigen/src/Core/util/ReenableStupidWarnings.h
include/Eigen/src/Core/util/StaticAssert.h
include/Eigen/src/Core/util/XprHelper.h
include/Eigen/src/Eigen2Support/Block.h
include/Eigen/src/Eigen2Support/CMakeLists.txt
include/Eigen/src/Eigen2Support/Cwise.h
include/Eigen/src/Eigen2Support/CwiseOperators.h
include/Eigen/src/Eigen2Support/LU.h
include/Eigen/src/Eigen2Support/Lazy.h
include/Eigen/src/Eigen2Support/LeastSquares.h
include/Eigen/src/Eigen2Support/Macros.h
include/Eigen/src/Eigen2Support/MathFunctions.h
include/Eigen/src/Eigen2Support/Memory.h
include/Eigen/src/Eigen2Support/Meta.h
include/Eigen/src/Eigen2Support/Minor.h
include/Eigen/src/Eigen2Support/QR.h
include/Eigen/src/Eigen2Support/SVD.h
include/Eigen/src/Eigen2Support/TriangularSolver.h
include/Eigen/src/Eigen2Support/VectorBlock.h
include/Eigen/src/Eigen2Support/Geometry/AlignedBox.h
include/Eigen/src/Eigen2Support/Geometry/All.h
include/Eigen/src/Eigen2Support/Geometry/AngleAxis.h
include/Eigen/src/Eigen2Support/Geometry/CMakeLists.txt
include/Eigen/src/Eigen2Support/Geometry/Hyperplane.h
include/Eigen/src/Eigen2Support/Geometry/ParametrizedLine.h
include/Eigen/src/Eigen2Support/Geometry/Quaternion.h
include/Eigen/src/Eigen2Support/Geometry/Rotation2D.h
include/Eigen/src/Eigen2Support/Geometry/RotationBase.h
include/Eigen/src/Eigen2Support/Geometry/Scaling.h
include/Eigen/src/Eigen2Support/Geometry/Transform.h
include/Eigen/src/Eigen2Support/Geometry/Translation.h
include/Eigen/src/Eigenvalues/CMakeLists.txt
include/Eigen/src/Eigenvalues/ComplexEigenSolver.h
include/Eigen/src/Eigenvalues/ComplexSchur.h
include/Eigen/src/Eigenvalues/ComplexSchur_MKL.h
include/Eigen/src/Eigenvalues/EigenSolver.h
include/Eigen/src/Eigenvalues/GeneralizedEigenSolver.h
include/Eigen/src/Eigenvalues/GeneralizedSelfAdjointEigenSolver.h
include/Eigen/src/Eigenvalues/HessenbergDecomposition.h
include/Eigen/src/Eigenvalues/MatrixBaseEigenvalues.h
include/Eigen/src/Eigenvalues/RealQZ.h
include/Eigen/src/Eigenvalues/RealSchur.h
include/Eigen/src/Eigenvalues/RealSchur_MKL.h
include/Eigen/src/Eigenvalues/SelfAdjointEigenSolver.h
include/Eigen/src/Eigenvalues/SelfAdjointEigenSolver_MKL.h
include/Eigen/src/Eigenvalues/Tridiagonalization.h
include/Eigen/src/Geometry/AlignedBox.h
include/Eigen/src/Geometry/AngleAxis.h
include/Eigen/src/Geometry/CMakeLists.txt
include/Eigen/src/Geometry/EulerAngles.h
include/Eigen/src/Geometry/Homogeneous.h
include/Eigen/src/Geometry/Hyperplane.h
include/Eigen/src/Geometry/OrthoMethods.h
include/Eigen/src/Geometry/ParametrizedLine.h
include/Eigen/src/Geometry/Quaternion.h
include/Eigen/src/Geometry/Rotation2D.h
include/Eigen/src/Geometry/RotationBase.h
include/Eigen/src/Geometry/Scaling.h
include/Eigen/src/Geometry/Transform.h
include/Eigen/src/Geometry/Translation.h
include/Eigen/src/Geometry/Umeyama.h
include/Eigen/src/Geometry/arch/CMakeLists.txt
include/Eigen/src/Geometry/arch/Geometry_SSE.h
include/Eigen/src/Householder/BlockHouseholder.h
include/Eigen/src/Householder/CMakeLists.txt
include/Eigen/src/Householder/Householder.h
include/Eigen/src/Householder/HouseholderSequence.h
include/Eigen/src/IterativeLinearSolvers/BasicPreconditioners.h
include/Eigen/src/IterativeLinearSolvers/BiCGSTAB.h
include/Eigen/src/IterativeLinearSolvers/CMakeLists.txt
include/Eigen/src/IterativeLinearSolvers/ConjugateGradient.h
include/Eigen/src/IterativeLinearSolvers/IncompleteLUT.h
include/Eigen/src/IterativeLinearSolvers/IterativeSolverBase.h
include/Eigen/src/Jacobi/CMakeLists.txt
include/Eigen/src/Jacobi/Jacobi.h
include/Eigen/src/LU/CMakeLists.txt
include/Eigen/src/LU/Determinant.h
include/Eigen/src/LU/FullPivLU.h
include/Eigen/src/LU/Inverse.h
include/Eigen/src/LU/PartialPivLU.h
include/Eigen/src/LU/PartialPivLU_MKL.h
include/Eigen/src/LU/arch/CMakeLists.txt
include/Eigen/src/LU/arch/Inverse_SSE.h
include/Eigen/src/MetisSupport/CMakeLists.txt
include/Eigen/src/MetisSupport/MetisSupport.h
include/Eigen/src/OrderingMethods/Amd.h
include/Eigen/src/OrderingMethods/CMakeLists.txt
include/Eigen/src/OrderingMethods/Eigen_Colamd.h
include/Eigen/src/OrderingMethods/Ordering.h
include/Eigen/src/PaStiXSupport/CMakeLists.txt
include/Eigen/src/PaStiXSupport/PaStiXSupport.h
include/Eigen/src/PardisoSupport/CMakeLists.txt
include/Eigen/src/PardisoSupport/PardisoSupport.h
include/Eigen/src/QR/CMakeLists.txt
include/Eigen/src/QR/ColPivHouseholderQR.h
include/Eigen/src/QR/ColPivHouseholderQR_MKL.h
include/Eigen/src/QR/FullPivHouseholderQR.h
include/Eigen/src/QR/HouseholderQR.h
include/Eigen/src/QR/HouseholderQR_MKL.h
include/Eigen/src/SPQRSupport/CMakeLists.txt
include/Eigen/src/SPQRSupport/SuiteSparseQRSupport.h
include/Eigen/src/SVD/CMakeLists.txt
include/Eigen/src/SVD/JacobiSVD.h
include/Eigen/src/SVD/JacobiSVD_MKL.h
include/Eigen/src/SVD/UpperBidiagonalization.h
include/Eigen/src/SparseCholesky/CMakeLists.txt
include/Eigen/src/SparseCholesky/SimplicialCholesky.h
include/Eigen/src/SparseCholesky/SimplicialCholesky_impl.h
include/Eigen/src/SparseCore/AmbiVector.h
include/Eigen/src/SparseCore/CMakeLists.txt
include/Eigen/src/SparseCore/CompressedStorage.h
include/Eigen/src/SparseCore/ConservativeSparseSparseProduct.h
include/Eigen/src/SparseCore/MappedSparseMatrix.h
include/Eigen/src/SparseCore/SparseBlock.h
include/Eigen/src/SparseCore/SparseColEtree.h
include/Eigen/src/SparseCore/SparseCwiseBinaryOp.h
include/Eigen/src/SparseCore/SparseCwiseUnaryOp.h
include/Eigen/src/SparseCore/SparseDenseProduct.h
include/Eigen/src/SparseCore/SparseDiagonalProduct.h
include/Eigen/src/SparseCore/SparseDot.h
include/Eigen/src/SparseCore/SparseFuzzy.h
include/Eigen/src/SparseCore/SparseMatrix.h
include/Eigen/src/SparseCore/SparseMatrixBase.h
include/Eigen/src/SparseCore/SparsePermutation.h
include/Eigen/src/SparseCore/SparseProduct.h
include/Eigen/src/SparseCore/SparseRedux.h
include/Eigen/src/SparseCore/SparseSelfAdjointView.h
include/Eigen/src/SparseCore/SparseSparseProductWithPruning.h
include/Eigen/src/SparseCore/SparseTranspose.h
include/Eigen/src/SparseCore/SparseTriangularView.h
include/Eigen/src/SparseCore/SparseUtil.h
include/Eigen/src/SparseCore/SparseVector.h
include/Eigen/src/SparseCore/SparseView.h
include/Eigen/src/SparseCore/TriangularSolver.h
include/Eigen/src/SparseLU/CMakeLists.txt
include/Eigen/src/SparseLU/SparseLU.h
include/Eigen/src/SparseLU/SparseLUImpl.h
include/Eigen/src/SparseLU/SparseLU_Memory.h
include/Eigen/src/SparseLU/SparseLU_Structs.h
include/Eigen/src/SparseLU/SparseLU_SupernodalMatrix.h
include/Eigen/src/SparseLU/SparseLU_Utils.h
include/Eigen/src/SparseLU/SparseLU_column_bmod.h
include/Eigen/src/SparseLU/SparseLU_column_dfs.h
include/Eigen/src/SparseLU/SparseLU_copy_to_ucol.h
include/Eigen/src/SparseLU/SparseLU_gemm_kernel.h
include/Eigen/src/SparseLU/SparseLU_heap_relax_snode.h
include/Eigen/src/SparseLU/SparseLU_kernel_bmod.h
include/Eigen/src/SparseLU/SparseLU_panel_bmod.h
include/Eigen/src/SparseLU/SparseLU_panel_dfs.h
include/Eigen/src/SparseLU/SparseLU_pivotL.h
include/Eigen/src/SparseLU/SparseLU_pruneL.h
include/Eigen/src/SparseLU/SparseLU_relax_snode.h
include/Eigen/src/SparseQR/CMakeLists.txt
include/Eigen/src/SparseQR/SparseQR.h
include/Eigen/src/StlSupport/CMakeLists.txt
include/Eigen/src/StlSupport/StdDeque.h
include/Eigen/src/StlSupport/StdList.h
include/Eigen/src/StlSupport/StdVector.h
include/Eigen/src/StlSupport/details.h
include/Eigen/src/SuperLUSupport/CMakeLists.txt
include/Eigen/src/SuperLUSupport/SuperLUSupport.h
include/Eigen/src/UmfPackSupport/CMakeLists.txt
include/Eigen/src/UmfPackSupport/UmfPackSupport.h
include/Eigen/src/misc/CMakeLists.txt
include/Eigen/src/misc/Image.h
include/Eigen/src/misc/Kernel.h
include/Eigen/src/misc/Solve.h
include/Eigen/src/misc/SparseSolve.h
include/Eigen/src/misc/blas.h
include/Eigen/src/plugins/ArrayCwiseBinaryOps.h
include/Eigen/src/plugins/ArrayCwiseUnaryOps.h
include/Eigen/src/plugins/BlockMethods.h
include/Eigen/src/plugins/CMakeLists.txt
include/Eigen/src/plugins/CommonCwiseBinaryOps.h
include/Eigen/src/plugins/CommonCwiseUnaryOps.h
include/Eigen/src/plugins/MatrixCwiseBinaryOps.h
include/Eigen/src/plugins/MatrixCwiseUnaryOps.h