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bool | RDKit::MolAlign::isDoubleZero (const double x) |
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void | RDKit::MolAlign::randomTransform (ROMol &mol, const int cid=-1, const int seed=-1) |
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const RDGeom::POINT3D_VECT * | RDKit::MolAlign::reflect (const Conformer &conf) |
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int | RDKit::MolAlign::o3aMMFFCostFunc (const unsigned int prbIdx, const unsigned int refIdx, double hSum, void *data) |
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double | RDKit::MolAlign::o3aMMFFWeightFunc (const unsigned int prbIdx, const unsigned int refIdx, void *data) |
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double | RDKit::MolAlign::o3aMMFFScoringFunc (const unsigned int prbIdx, const unsigned int refIdx, void *data) |
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int | RDKit::MolAlign::o3aCrippenCostFunc (const unsigned int prbIdx, const unsigned int refIdx, double hSum, void *data) |
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double | RDKit::MolAlign::o3aCrippenWeightFunc (const unsigned int prbIdx, const unsigned int refIdx, void *data) |
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double | RDKit::MolAlign::o3aCrippenScoringFunc (const unsigned int prbIdx, const unsigned int refIdx, void *data) |
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void | RDKit::MolAlign::getO3AForProbeConfs (ROMol &prbMol, const ROMol &refMol, void *prbProp, void *refProp, std::vector< boost::shared_ptr< O3A > > &res, unsigned int numThreads=1, O3A::AtomTypeScheme atomTypes=O3A::MMFF94, const int refCid=-1, const bool reflect=false, const unsigned int maxIters=50, unsigned int options=0, const MatchVectType *constraintMap=NULL, const RDNumeric::DoubleVector *constraintWeights=NULL) |
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