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RDKit
Open-source cheminformatics and machine learning.
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Go to the source code of this file.
Namespaces | |
RDKit | |
Includes a bunch of functionality for handling Atom and Bond queries. | |
Typedefs | |
typedef boost::minstd_rand | RDKit::rng_type |
typedef boost::uniform_int | RDKit::uniform_int |
typedef boost::uniform_real | RDKit::uniform_double |
typedef boost::variate_generator< rng_type &, uniform_int > | RDKit::int_source_type |
typedef boost::variate_generator< rng_type &, uniform_double > | RDKit::double_source_type |
Functions | |
double | RDKit::computeIntVectPrimesProduct (const INT_VECT &ring) |
compute the product of the set of primes corresponding to the values in an INT_VECT More... | |
bool | RDKit::feq (double v1, double v2, double tol=1e-4) |
floating point comparison with a tolerance More... | |
rng_type & | RDKit::getRandomGenerator (int seed=-1) |
Optionally seed and return a reference to the global (Boost) random generator. More... | |
double | RDKit::getRandomVal (int seed=-1) |
double_source_type & | RDKit::getDoubleRandomSource () |
return a reference to the global (Boost) random source More... | |
template<class T > | |
unsigned int | RDKit::countSwapsToInterconvert (const T &ref, T probe) |
template<unsigned n> | |
double | int_pow (double x) |
template<> | |
double | int_pow< 0 > (double) |
template<> | |
double | int_pow< 1 > (double x) |
Variables | |
const int | RDKit::FILE_MAXLINE =256 |
an assumed maximum length for lines read from files More... | |