![]() |
RDKit
Open-source cheminformatics and machine learning.
|
#include <RDKitFPGenerator.h>
Public Member Functions | |
OutputType | getResultSize () const |
Returns the size of the fingerprint based on arguments. More... | |
std::string | infoString () const |
method that returns information string about the fingerprint specific argument set and the arguments themselves More... | |
RDKitFPArguments (unsigned int minPath, unsigned int maxPath, bool useHs, bool branchedPaths, bool useBondOrder, bool countSimulation, const std::vector< std::uint32_t > countBounds, std::uint32_t fpSize, std::uint32_t numBitsPerFeature) | |
Construct a new RDKitFPArguments object. More... | |
![]() | |
FingerprintArguments (bool countSimulation, const std::vector< std::uint32_t > countBounds, std::uint32_t fpSize, std::uint32_t numBitsPerFeature=1) | |
std::string | commonArgumentsString () const |
method that returns information string about common fingerprinting arguments' values More... | |
virtual | ~FingerprintArguments () |
Public Attributes | |
const unsigned int | d_minPath |
const unsigned int | d_maxPath |
const bool | df_useHs |
const bool | df_branchedPaths |
const bool | df_useBondOrder |
![]() | |
const bool | d_countSimulation |
const std::vector< std::uint32_t > | d_countBounds |
const std::uint32_t | d_fpSize |
const std::uint32_t | d_numBitsPerFeature |
Definition at line 21 of file RDKitFPGenerator.h.
RDKit::RDKitFP::RDKitFPArguments< OutputType >::RDKitFPArguments | ( | unsigned int | minPath, |
unsigned int | maxPath, | ||
bool | useHs, | ||
bool | branchedPaths, | ||
bool | useBondOrder, | ||
bool | countSimulation, | ||
const std::vector< std::uint32_t > | countBounds, | ||
std::uint32_t | fpSize, | ||
std::uint32_t | numBitsPerFeature | ||
) |
Construct a new RDKitFPArguments object.
minPath | the minimum path length (in bonds) to be included |
maxPath | the maximum path length (in bonds) to be included |
useHs | toggles inclusion of Hs in paths (if the molecule has explicit Hs) |
branchedPaths | toggles generation of branched subgraphs, not just linear paths |
useBondOrder | toggles inclusion of bond orders in the path hashes |
countSimulation | if set, use count simulation while generating the fingerprint |
countBounds | boundaries for count simulation, corresponding bit will be set if the count is higher than the number provided for that spot |
fpSize | size of the generated fingerprint, does not affect the sparse versions |
numBitsPerFeature | controls the number of bits that are set for each path/subgraph found |
|
virtual |
Returns the size of the fingerprint based on arguments.
Implements RDKit::FingerprintArguments< OutputType >.
|
virtual |
method that returns information string about the fingerprint specific argument set and the arguments themselves
Implements RDKit::FingerprintArguments< OutputType >.
const unsigned int RDKit::RDKitFP::RDKitFPArguments< OutputType >::d_maxPath |
Definition at line 25 of file RDKitFPGenerator.h.
const unsigned int RDKit::RDKitFP::RDKitFPArguments< OutputType >::d_minPath |
Definition at line 24 of file RDKitFPGenerator.h.
const bool RDKit::RDKitFP::RDKitFPArguments< OutputType >::df_branchedPaths |
Definition at line 27 of file RDKitFPGenerator.h.
const bool RDKit::RDKitFP::RDKitFPArguments< OutputType >::df_useBondOrder |
Definition at line 28 of file RDKitFPGenerator.h.
const bool RDKit::RDKitFP::RDKitFPArguments< OutputType >::df_useHs |
Definition at line 26 of file RDKitFPGenerator.h.