RDKit
Open-source cheminformatics and machine learning.
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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::EmbeddedFraginline
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::EmbeddedFragexplicit
expandEfrag(RDKit::INT_LIST &nratms, std::list< EmbeddedFrag > &efrags)RDDepict::EmbeddedFrag
findCollisions(const double *dmat, bool includeBonds=true, bool includeBondedAtoms=true)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
flipAboutSpiroCenter(unsigned int spiroAid)RDDepict::EmbeddedFrag
getBoxNx()RDDepict::EmbeddedFraginline
getBoxNy()RDDepict::EmbeddedFraginline
getBoxPx()RDDepict::EmbeddedFraginline
getBoxPy()RDDepict::EmbeddedFraginline
GetEmbeddedAtom(unsigned int aid) constRDDepict::EmbeddedFraginline
GetEmbeddedAtoms() constRDDepict::EmbeddedFraginline
getMol() constRDDepict::EmbeddedFraginline
isDone()RDDepict::EmbeddedFraginline
markDone()RDDepict::EmbeddedFraginline
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
removeCollisionsBondAndSpiroFlip()RDDepict::EmbeddedFrag
removeCollisionsBondFlip()RDDepict::EmbeddedFraginline
removeCollisionsOpenAngles()RDDepict::EmbeddedFrag
removeCollisionsPathAngleExpansion()RDDepict::EmbeddedFrag
removeCollisionsShortenBonds()RDDepict::EmbeddedFrag
setupNewNeighs()RDDepict::EmbeddedFrag
Size() constRDDepict::EmbeddedFraginline
Transform(const RDGeom::Transform2D &trans)RDDepict::EmbeddedFrag
Translate(const RDGeom::Point2D &shift)RDDepict::EmbeddedFraginline
updateNewNeighs(unsigned int aid)RDDepict::EmbeddedFrag