PathFingerprintGenerator.
More...
#include <PathFingerprintGenerator.hpp>
|
typedef std::function< std::uint64_t(const Chem::Atom &)> | AtomDescriptorFunction |
| Type of the generic functor class used to store user-defined functions or function objects for the generation of atom descriptors. More...
|
|
typedef std::function< std::uint64_t(const Chem::Bond &)> | BondDescriptorFunction |
| Type of the generic functor class used to store user-defined functions or function objects for the generation of bond descriptors. More...
|
|
|
static constexpr unsigned int | DEF_ATOM_PROPERTY_FLAGS |
| Specifies the default set of atomic properties considered in the generation of atom descriptors by PathFingerprintGenerator::DefAtomDescriptorFunction. More...
|
|
static constexpr unsigned int | DEF_BOND_PROPERTY_FLAGS |
| Specifies the default set of bond properties considered in the generation of bond descriptors by PathFingerprintGenerator::DefBondDescriptorFunction. More...
|
|
◆ AtomDescriptorFunction
Type of the generic functor class used to store user-defined functions or function objects for the generation of atom descriptors.
Functions or function objects for the generation of atom descriptors are required to take the atom (as a const
reference to Chem::Atom) as argument and return the descriptor as an integer of type std::uint64_t
(see [FUNWRP]).
◆ BondDescriptorFunction
Type of the generic functor class used to store user-defined functions or function objects for the generation of bond descriptors.
Functions or function objects for the generation of bond descriptors are required to take the bond (as a const
reference to Chem::Bond) as argument and return the descriptor as an integer of type std::uint64_t
(see [FUNWRP]).
◆ PathFingerprintGenerator() [1/2]
CDPL::Descr::PathFingerprintGenerator::PathFingerprintGenerator |
( |
| ) |
|
Constructs the PathFingerprintGenerator
instance.
◆ PathFingerprintGenerator() [2/2]
Constructs the PathFingerprintGenerator
instance and generates the fingerprint of the molecular graph molgraph.
- Parameters
-
molgraph | The molecular graph for which to generate the fingerprint. |
fp | The generated fingerprint. |
◆ setAtomDescriptorFunction()
◆ setBondDescriptorFunction()
◆ setMinPathLength()
void CDPL::Descr::PathFingerprintGenerator::setMinPathLength |
( |
std::size_t |
min_length | ) |
|
Allows to specify the minimum length a path must have to contribute to the generated fingerprint.
Any path whose length (in number of bonds) is lower than the specified minimum length will not be represented by a corresponding bit in the generated fingerprint.
- Parameters
-
min_length | The minimum path length in number of bonds. |
- Note
- By default, the minimum path length is set to 0.
◆ getMinPathLength()
std::size_t CDPL::Descr::PathFingerprintGenerator::getMinPathLength |
( |
| ) |
const |
Returns the minimum length a path must have to contribute to the generated fingerprint.
- Returns
- The minimum path length in number of bonds.
- See also
- setMinPathLength()
◆ setMaxPathLength()
void CDPL::Descr::PathFingerprintGenerator::setMaxPathLength |
( |
std::size_t |
max_length | ) |
|
Allows to specify the maximum considered path length.
Any path whose length (in number of bonds) is greater than the specified maximum length will not be represented by a corresponding bit in the generated fingerprint.
- Parameters
-
max_length | The maximum path length in number of bonds. |
- Note
- By default, the maximum considered path length is 5.
◆ getMaxPathLength()
std::size_t CDPL::Descr::PathFingerprintGenerator::getMaxPathLength |
( |
| ) |
const |
Returns the maximum considered path length.
- Returns
- The maximum path length in number of bonds.
- See also
- setMaxPathLength()
◆ setNumBits()
void CDPL::Descr::PathFingerprintGenerator::setNumBits |
( |
std::size_t |
num_bits | ) |
|
Allows to specify the desired fingerprint size.
- Parameters
-
num_bits | The desired fingerprint size in number of bits. |
- Note
- By default, the generated fingerprints are 1024 bits wide.
◆ getNumBits()
std::size_t CDPL::Descr::PathFingerprintGenerator::getNumBits |
( |
| ) |
const |
Returns the size of the generated fingerprints.
- Returns
- The fingerprint size in number of bits.
◆ generate()
Generates the fingerprint of the molecular graph molgraph.
- Parameters
-
molgraph | The molecular graph for which to generate the fingerprint. |
fp | The generated fingerprint. |
◆ DEF_ATOM_PROPERTY_FLAGS
constexpr unsigned int CDPL::Descr::PathFingerprintGenerator::DEF_ATOM_PROPERTY_FLAGS |
|
staticconstexpr |
Initial value:
Specifies the default set of atomic properties considered in the generation of atom descriptors by PathFingerprintGenerator::DefAtomDescriptorFunction.
◆ DEF_BOND_PROPERTY_FLAGS
constexpr unsigned int CDPL::Descr::PathFingerprintGenerator::DEF_BOND_PROPERTY_FLAGS |
|
staticconstexpr |
Initial value:
Specifies the default set of bond properties considered in the generation of bond descriptors by PathFingerprintGenerator::DefBondDescriptorFunction.
The documentation for this class was generated from the following file: