RDDepict::EmbeddedFrag Member List

This is the complete list of members for RDDepict::EmbeddedFrag, including all inherited members.

addNonRingAtom(unsigned int aid, unsigned int toAid)	RDDepict::EmbeddedFrag
canonicalizeOrientation()	RDDepict::EmbeddedFrag
computeBox()	RDDepict::EmbeddedFrag
computeDistMat(DOUBLE_SMART_PTR &dmat)	RDDepict::EmbeddedFrag
EmbeddedFrag()	RDDepict::EmbeddedFrag	inline
EmbeddedFrag(unsigned int aid, const RDKit::ROMol *mol)	RDDepict::EmbeddedFrag
EmbeddedFrag(const RDKit::ROMol *mol, const RDGeom::INT_POINT2D_MAP &coordMap)	RDDepict::EmbeddedFrag
EmbeddedFrag(const RDKit::ROMol *mol, const RDKit::VECT_INT_VECT &fusedRings, bool useRingTemplates)	RDDepict::EmbeddedFrag
EmbeddedFrag(const RDKit::Bond *dblBond)	RDDepict::EmbeddedFrag	explicit
expandEfrag(RDKit::INT_LIST &nratms, std::list< EmbeddedFrag > &efrags)	RDDepict::EmbeddedFrag
findCollisions(const double *dmat, bool includeBonds=1)	RDDepict::EmbeddedFrag
findCommonAtoms(const EmbeddedFrag &efrag2)	RDDepict::EmbeddedFrag
findNeighbor(unsigned int aid)	RDDepict::EmbeddedFrag
findNumNeigh(const RDGeom::Point2D &pt, double radius)	RDDepict::EmbeddedFrag
flipAboutBond(unsigned int bondId, bool flipEnd=true)	RDDepict::EmbeddedFrag
getBoxNx()	RDDepict::EmbeddedFrag	inline
getBoxNy()	RDDepict::EmbeddedFrag	inline
getBoxPx()	RDDepict::EmbeddedFrag	inline
getBoxPy()	RDDepict::EmbeddedFrag	inline
GetEmbeddedAtom(unsigned int aid) const	RDDepict::EmbeddedFrag	inline
GetEmbeddedAtoms() const	RDDepict::EmbeddedFrag	inline
getMol() const	RDDepict::EmbeddedFrag	inline
isDone()	RDDepict::EmbeddedFrag	inline
markDone()	RDDepict::EmbeddedFrag	inline
mergeFragsWithComm(std::list< EmbeddedFrag > &efrags)	RDDepict::EmbeddedFrag
mergeNoCommon(EmbeddedFrag &embObj, unsigned int toAid, unsigned int nbrAid)	RDDepict::EmbeddedFrag
mergeWithCommon(EmbeddedFrag &embObj, RDKit::INT_VECT &commAtms)	RDDepict::EmbeddedFrag
mimicDistMatAndDensityCostFunc(const DOUBLE_SMART_PTR *dmat, double mimicDmatWt)	RDDepict::EmbeddedFrag
openAngles(const double *dmat, unsigned int aid1, unsigned int aid2)	RDDepict::EmbeddedFrag
permuteBonds(unsigned int aid, unsigned int aid1, unsigned int aid2)	RDDepict::EmbeddedFrag
randomSampleFlipsAndPermutations(unsigned int nBondsPerSample=3, unsigned int nSamples=100, int seed=100, const DOUBLE_SMART_PTR *dmat=nullptr, double mimicDmatWt=0.0, bool permuteDeg4Nodes=false)	RDDepict::EmbeddedFrag
Reflect(const RDGeom::Point2D &loc1, const RDGeom::Point2D &loc2)	RDDepict::EmbeddedFrag
removeCollisionsBondFlip()	RDDepict::EmbeddedFrag
removeCollisionsOpenAngles()	RDDepict::EmbeddedFrag
removeCollisionsShortenBonds()	RDDepict::EmbeddedFrag
setupNewNeighs()	RDDepict::EmbeddedFrag
Size() const	RDDepict::EmbeddedFrag	inline
Transform(const RDGeom::Transform2D &trans)	RDDepict::EmbeddedFrag
Translate(const RDGeom::Point2D &shift)	RDDepict::EmbeddedFrag	inline
updateNewNeighs(unsigned int aid)	RDDepict::EmbeddedFrag