RDKit::MorganFingerprints Namespace Reference

Functions
SparseIntVect< boost::uint32_t > *	getFingerprint (const ROMol &mol, unsigned int radius, std::vector< boost::uint32_t > *invariants=0, const std::vector< boost::uint32_t > *fromAtoms=0)
	returns the Morgan fingerprint for a molecule
void	getConnectivityInvariants (const ROMol &mol, std::vector< boost::uint32_t > &invars, bool includeRingMembership=false)
	returns the connectivity invariants for a molecule
Variables
const std::string	morganFingerprintVersion = "0.1.0"

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Function Documentation

void RDKit::MorganFingerprints::getConnectivityInvariants	(	const ROMol &	mol,
		std::vector< boost::uint32_t > &	invars,
		bool	includeRingMembership = false
	)

returns the connectivity invariants for a molecule

Parameters:

	mol,:	the molecule to be considered
	invariants	: used to return the results
	includeRingMembership	: if set, whether or not the atom is in a ring will be used in the invariant list.

SparseIntVect<boost::uint32_t>* RDKit::MorganFingerprints::getFingerprint	(	const ROMol &	mol,
		unsigned int	radius,
		std::vector< boost::uint32_t > *	invariants = 0,
		const std::vector< boost::uint32_t > *	fromAtoms = 0
	)

returns the Morgan fingerprint for a molecule

These fingerprints are similar to the well-known ECFP or FCFP fingerprints, depending on which invariants are used.

The algorithm used is described in the paper D. Rogers, R.D. Brown, M. Hahn J. Biomol. Screen. 10:682-6 (2005) and in more detail in an unpublished technical report: http://www.ics.uci.edu/~welling/teaching/ICS274Bspring06/David%20Rogers%20-%20ECFP%20Manuscript.doc

Parameters:

	mol,:	the molecule to be fingerprinted
	radius,:	the number of iterations to grow the fingerprint
	invariants	: optional pointer to a set of atom invariants to be used. By default ECFP-type invariants are used (calculated by getConnectivityInvariants())
	fromAtoms	: if this is provided, only the atoms in the vector will be used as centers in the fingerprint

Returns:

a pointer to the fingerprint. The client is responsible for calling delete on this.

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Variable Documentation

const std::string RDKit::MorganFingerprints::morganFingerprintVersion = "0.1.0"

Definition at line 49 of file MorganFingerprints.h.