RxDock: rxdock::CharmmDataSource Class Reference

RxDock 0.1.0

A fast, versatile, and open-source program for docking ligands to proteins and nucleic acids

Searching...

No Matches

Public Member Functions
	CharmmDataSource (const std::string &strMassesFile=GetDataFileName("data", "masses.rtf"))

std::string	AtomTypeString (int nAtomType)

int	ImplicitHydrogens (const std::string &strFFType)

int	AtomicNumber (const std::string &strFFType)

int	FormalCharge (const std::string &strFFType)

Atom::eHybridState	HybridState (const std::string &strFFType)

Friends
void	to_json (json &j, const CharmmDataSource &charDatSrc)

void	from_json (const json &j, CharmmDataSource &charDatSrc)

The documentation for this class was generated from the following files:

Public Member Functions