RDKit::SynthonSpaceSearch Namespace Reference

Namespaces
namespace	details

Classes
class	SearchResults
class	Synthon
class	SynthonSet
class	SynthonSpace
class	SynthonSpaceFingerprintSearcher
struct	SynthonSpaceFPHitSet
struct	SynthonSpaceHitSet
class	SynthonSpaceRascalSearcher
class	SynthonSpaceSearcher
struct	SynthonSpaceSearchParams
class	SynthonSpaceSubstructureSearcher

Functions
RDKIT_SYNTHONSPACESEARCH_EXPORT void	convertTextToDBFile (const std::string &inFilename, const std::string &outFilename, bool &cancelled, const FingerprintGenerator< std::uint64_t > *fpGen=nullptr)
std::string	formattedIntegerString (std::int64_t value)

Variables
constexpr unsigned int	PATT_FP_NUM_BITS = 1024
const std::vector< std::string >	CONNECTOR_SYMBOLS {"[U]", "[Np]", "[Pu]", "[Am]"}
constexpr unsigned int	MAX_CONNECTOR_NUM {4}

Function Documentation

convertTextToDBFile()

RDKIT_SYNTHONSPACESEARCH_EXPORT void RDKit::SynthonSpaceSearch::convertTextToDBFile	(	const std::string &	inFilename,
		const std::string &	outFilename,
		bool &	cancelled,
		const FingerprintGenerator< std::uint64_t > *	fpGen = nullptr
	)

Convert the text file into the binary DB file in our format. Equivalent to readTextFile() followed by writeDBFile(). If a fingerprint generator is provided, fingerprints will be created for all the synthons, which can be time-consuming.

Parameters

inFilename	name of the text file to read
outFilename	name of the binary file to write
cancelled	whether it received a SIGINT
fpGen	optional fingerprint generator

formattedIntegerString()

std::string RDKit::SynthonSpaceSearch::formattedIntegerString

(

std::int64_t

value

)

Format an integer with spaces every 3 digits for ease of reading.

Returns

std::string

Variable Documentation

CONNECTOR_SYMBOLS

const std::vector<std::string> RDKit::SynthonSpaceSearch::CONNECTOR_SYMBOLS {"[U]", "[Np]", "[Pu]", "[Am]"}

Definition at line 54 of file SynthonSpace.h.

MAX_CONNECTOR_NUM

constexpr unsigned int RDKit::SynthonSpaceSearch::MAX_CONNECTOR_NUM {4}

constexpr

Definition at line 55 of file SynthonSpace.h.

PATT_FP_NUM_BITS

constexpr unsigned int RDKit::SynthonSpaceSearch::PATT_FP_NUM_BITS = 1024

inlineconstexpr

Definition at line 27 of file Synthon.h.