RDKit
Open-source cheminformatics and machine learning.
|
Namespaces | |
namespace | Alignments |
namespace | EigenSolvers |
Classes | |
class | Matrix |
A matrix class for general, non-square matrices. More... | |
class | SquareMatrix |
class | SymmMatrix |
A symmetric matrix class. More... | |
class | Vector |
A class to represent vectors of numbers. More... | |
Typedefs | |
typedef Matrix< double > | DoubleMatrix |
typedef SquareMatrix< double > | DoubleSquareMatrix |
typedef SymmMatrix< double > | DoubleSymmMatrix |
typedef SymmMatrix< int > | IntSymmMatrix |
typedef SymmMatrix< unsigned int > | UintSymmMatrix |
typedef Vector< double > | DoubleVector |
Functions | |
template<class TYPE > | |
Matrix< TYPE > & | multiply (const Matrix< TYPE > &A, const Matrix< TYPE > &B, Matrix< TYPE > &C) |
Matrix multiplication. | |
template<class TYPE > | |
Vector< TYPE > & | multiply (const Matrix< TYPE > &A, const Vector< TYPE > &x, Vector< TYPE > &y) |
Matrix-Vector multiplication. | |
template<class TYPE > | |
SymmMatrix< TYPE > & | multiply (const SymmMatrix< TYPE > &A, const SymmMatrix< TYPE > &B, SymmMatrix< TYPE > &C) |
SymmMatrix-SymmMatrix multiplication. | |
template<class TYPE > | |
Vector< TYPE > & | multiply (const SymmMatrix< TYPE > &A, const Vector< TYPE > &x, Vector< TYPE > &y) |
SymmMatrix-Vector multiplication. | |
template<typename T > | |
double | TanimotoSimilarity (const Vector< T > &v1, const Vector< T > &v2) |
returns the algebraic tanimoto similarity [defn' from JCIM 46:587-96 (2006)] | |
typedef Matrix<double> RDNumeric::DoubleMatrix |
typedef SquareMatrix<double> RDNumeric::DoubleSquareMatrix |
Definition at line 86 of file SquareMatrix.h.
typedef SymmMatrix<double> RDNumeric::DoubleSymmMatrix |
Definition at line 339 of file SymmMatrix.h.
typedef Vector<double> RDNumeric::DoubleVector |
typedef SymmMatrix<int> RDNumeric::IntSymmMatrix |
Definition at line 340 of file SymmMatrix.h.
typedef SymmMatrix<unsigned int> RDNumeric::UintSymmMatrix |
Definition at line 341 of file SymmMatrix.h.
Matrix< TYPE > & RDNumeric::multiply | ( | const Matrix< TYPE > & | A, |
const Matrix< TYPE > & | B, | ||
Matrix< TYPE > & | C | ||
) |
Matrix multiplication.
Multiply a Matrix A with a second Matrix B so the result is C = A*B
A | the first Matrix used in the multiplication |
B | the Matrix by which to multiply |
C | Matrix to use for the results |
Definition at line 255 of file Matrix.h.
References CHECK_INVARIANT, RDNumeric::Matrix< TYPE >::getData(), RDNumeric::Matrix< TYPE >::numCols(), and RDNumeric::Matrix< TYPE >::numRows().
Vector< TYPE > & RDNumeric::multiply | ( | const Matrix< TYPE > & | A, |
const Vector< TYPE > & | x, | ||
Vector< TYPE > & | y | ||
) |
Matrix-Vector multiplication.
Multiply a Matrix A with a Vector x so the result is y = A*x
A | the matrix used in the multiplication |
x | the Vector by which to multiply |
y | Vector to use for the results |
Definition at line 302 of file Matrix.h.
References CHECK_INVARIANT, RDNumeric::Matrix< TYPE >::getData(), RDNumeric::Vector< TYPE >::getData(), RDNumeric::Matrix< TYPE >::numCols(), RDNumeric::Matrix< TYPE >::numRows(), and RDNumeric::Vector< TYPE >::size().
SymmMatrix< TYPE > & RDNumeric::multiply | ( | const SymmMatrix< TYPE > & | A, |
const SymmMatrix< TYPE > & | B, | ||
SymmMatrix< TYPE > & | C | ||
) |
SymmMatrix-SymmMatrix multiplication.
Multiply SymmMatrix A with a second SymmMatrix B and write the result to C = A*B
A | the first SymmMatrix |
B | the second SymmMatrix to multiply |
C | SymmMatrix to use for the results |
This method is reimplemented here for efficiency reasons (we basically don't want to use getter and setter functions)
Definition at line 262 of file SymmMatrix.h.
References CHECK_INVARIANT, RDNumeric::SymmMatrix< TYPE >::getData(), and RDNumeric::SymmMatrix< TYPE >::numRows().
Vector< TYPE > & RDNumeric::multiply | ( | const SymmMatrix< TYPE > & | A, |
const Vector< TYPE > & | x, | ||
Vector< TYPE > & | y | ||
) |
SymmMatrix-Vector multiplication.
Multiply a SymmMatrix A with a Vector x so the result is y = A*x
A | the SymmMatrix for multiplication |
x | the Vector by which to multiply |
y | Vector to use for the results |
This method is reimplemented here for efficiency reasons (we basically don't want to use getter and setter functions)
Definition at line 313 of file SymmMatrix.h.
References CHECK_INVARIANT, RDNumeric::SymmMatrix< TYPE >::getData(), RDNumeric::Vector< TYPE >::getData(), RDNumeric::SymmMatrix< TYPE >::numRows(), and RDNumeric::Vector< TYPE >::size().
double RDNumeric::TanimotoSimilarity | ( | const Vector< T > & | v1, |
const Vector< T > & | v2 | ||
) |
returns the algebraic tanimoto similarity [defn' from JCIM 46:587-96 (2006)]
Definition at line 305 of file Vector.h.
References RDNumeric::Vector< TYPE >::dotProduct(), and RDNumeric::Vector< TYPE >::normL2Sq().