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RDKIT_DEPICTOR_EXPORT RDGeom::INT_POINT2D_MAP | RDDepict::embedRing (const RDKit::INT_VECT &ring) |
| Some utility functions used in generating 2D coordinates.
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RDKIT_DEPICTOR_EXPORT void | RDDepict::transformPoints (RDGeom::INT_POINT2D_MAP &nringCor, const RDGeom::Transform2D &trans) |
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RDKIT_DEPICTOR_EXPORT RDGeom::Point2D | RDDepict::computeBisectPoint (const RDGeom::Point2D &rcr, double ang, const RDGeom::Point2D &nb1, const RDGeom::Point2D &nb2) |
| Find a point that bisects the angle at rcr.
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RDKIT_DEPICTOR_EXPORT void | RDDepict::reflectPoints (RDGeom::INT_POINT2D_MAP &coordMap, const RDGeom::Point2D &loc1, const RDGeom::Point2D &loc2) |
| Reflect a set of point through the line joining two point.
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RDKIT_DEPICTOR_EXPORT RDGeom::Point2D | RDDepict::reflectPoint (const RDGeom::Point2D &point, const RDGeom::Point2D &loc1, const RDGeom::Point2D &loc2) |
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RDKIT_DEPICTOR_EXPORT RDKit::INT_VECT | RDDepict::setNbrOrder (unsigned int aid, const RDKit::INT_VECT &nbrs, const RDKit::ROMol &mol) |
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RDKIT_DEPICTOR_EXPORT RDKit::INT_VECT | RDDepict::findNextRingToEmbed (const RDKit::INT_VECT &doneRings, const RDKit::VECT_INT_VECT &fusedRings, int &nextId) |
| From a given set of rings find the ring the largest common elements with other rings.
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template<class T > |
RDKIT_DEPICTOR_EXPORT T | RDDepict::rankAtomsByRank (const RDKit::ROMol &mol, const T &commAtms, bool ascending=true) |
| Sort a list of atoms by their CIP rank.
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double | RDDepict::computeSubAngle (unsigned int degree, RDKit::Atom::HybridizationType htype) |
| computes a subangle for an atom of given hybridization and degree
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int | RDDepict::rotationDir (const RDGeom::Point2D ¢er, const RDGeom::Point2D &loc1, const RDGeom::Point2D &loc2, double remAngle) |
| computes the rotation direction between two vectors
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RDGeom::Point2D | RDDepict::computeNormal (const RDGeom::Point2D ¢er, const RDGeom::Point2D &other) |
| computes and return the normal of a vector between two points
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double | RDDepict::computeAngle (const RDGeom::Point2D ¢er, const RDGeom::Point2D &loc1, const RDGeom::Point2D &loc2) |
| computes the rotation angle between two vectors
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RDKIT_DEPICTOR_EXPORT int | RDDepict::pickFirstRingToEmbed (const RDKit::ROMol &mol, const RDKit::VECT_INT_VECT &fusedRings) |
| pick the ring to embed first in a fused system
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RDKIT_DEPICTOR_EXPORT RDKit::INT_VECT | RDDepict::getRotatableBonds (const RDKit::ROMol &mol, unsigned int aid1, unsigned int aid2) |
| find the rotatable bonds on the shortest path between two atoms we will ignore ring atoms, and double bonds which are marked cis/trans
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RDKIT_DEPICTOR_EXPORT RDKit::INT_VECT | RDDepict::getAllRotatableBonds (const RDKit::ROMol &mol) |
| find all the rotatable bonds in a molecule we will ignore ring atoms, and double bonds which are marked cis/trans
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RDKIT_DEPICTOR_EXPORT void | RDDepict::getNbrAtomAndBondIds (unsigned int aid, const RDKit::ROMol *mol, RDKit::INT_VECT &aids, RDKit::INT_VECT &bids) |
| Get the ids of the atoms and bonds that are connected to aid.
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RDKIT_DEPICTOR_EXPORT INT_PAIR_VECT | RDDepict::findBondsPairsToPermuteDeg4 (const RDGeom::Point2D ¢er, const RDKit::INT_VECT &nbrBids, const VECT_C_POINT &nbrLocs) |
| Find pairs of bonds that can be permuted at a non-ring degree 4 atom.
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int | RDDepict::getAtomDepictRank (const RDKit::Atom *at) |
| returns the rank of the atom for determining draw order
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RDKIT_DEPICTOR_EXPORT bool | RDDepict::hasTerminalRGroupOrQueryHydrogen (const RDKit::ROMol &query) |
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RDKIT_DEPICTOR_EXPORT std::unique_ptr< RDKit::RWMol > | RDDepict::prepareTemplateForRGroups (RDKit::RWMol &templateMol) |
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RDKIT_DEPICTOR_EXPORT void | RDDepict::reducedToFullMatches (const RDKit::RWMol &reducedQuery, const RDKit::RWMol &molHs, std::vector< RDKit::MatchVectType > &matches) |
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RDKIT_DEPICTOR_EXPORT bool | RDDepict::invertWedgingIfMolHasFlipped (RDKit::ROMol &mol, const RDGeom::Transform3D &trans) |
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