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RDKit
Open-source cheminformatics and machine learning.
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Go to the source code of this file.
Namespaces | |
namespace | RDGeom |
namespace | RDKit |
Std stuff. | |
namespace | RDKit::MolShapes |
Functions | |
RDKIT_SHAPEHELPERS_EXPORT void | RDKit::MolShapes::computeConfDimsAndOffset (const Conformer &conf, RDGeom::Point3D &dims, RDGeom::Point3D &offSet, const RDGeom::Transform3D *trans=nullptr, double padding=2.5) |
RDKIT_SHAPEHELPERS_EXPORT void | RDKit::MolShapes::computeConfBox (const Conformer &conf, RDGeom::Point3D &leftBottom, RDGeom::Point3D &rightTop, const RDGeom::Transform3D *trans=nullptr, double padding=2.5) |
Compute the box that will fit the conformer. | |
RDKIT_SHAPEHELPERS_EXPORT void | RDKit::MolShapes::computeUnionBox (const RDGeom::Point3D &leftBottom1, const RDGeom::Point3D &rightTop1, const RDGeom::Point3D &leftBottom2, const RDGeom::Point3D &rightTop2, RDGeom::Point3D &uLeftBottom, RDGeom::Point3D &uRightTop) |
Compute the union of two boxes. | |
RDKIT_SHAPEHELPERS_EXPORT std::vector< double > | RDKit::MolShapes::getConfDimensions (const Conformer &conf, double padding=2.5, const RDGeom::Point3D *center=nullptr, bool ignoreHs=true) |
Compute dimensions of a conformer. | |
RDKIT_SHAPEHELPERS_EXPORT double | RDKit::MolShapes::tverskyIndex (const ROMol &mol1, const ROMol &mol2, double alpha, double beta, int confId1=-1, int confId2=-1, double gridSpacing=0.5, DiscreteValueVect::DiscreteValueType bitsPerPoint=DiscreteValueVect::TWOBITVALUE, double vdwScale=0.8, double stepSize=0.25, int maxLayers=-1, bool ignoreHs=true) |
RDKIT_SHAPEHELPERS_EXPORT double | RDKit::MolShapes::tverskyIndex (const Conformer &conf1, const Conformer &conf2, double alpha, double beta, double gridSpacing=0.5, DiscreteValueVect::DiscreteValueType bitsPerPoint=DiscreteValueVect::TWOBITVALUE, double vdwScale=0.8, double stepSize=0.25, int maxLayers=-1, bool ignoreHs=true) |
RDKIT_SHAPEHELPERS_EXPORT double | RDKit::MolShapes::tanimotoDistance (const ROMol &mol1, const ROMol &mol2, int confId1=-1, int confId2=-1, double gridSpacing=0.5, DiscreteValueVect::DiscreteValueType bitsPerPoint=DiscreteValueVect::TWOBITVALUE, double vdwScale=0.8, double stepSize=0.25, int maxLayers=-1, bool ignoreHs=true) |
RDKIT_SHAPEHELPERS_EXPORT double | RDKit::MolShapes::tanimotoDistance (const Conformer &conf1, const Conformer &conf2, double gridSpacing=0.5, DiscreteValueVect::DiscreteValueType bitsPerPoint=DiscreteValueVect::TWOBITVALUE, double vdwScale=0.8, double stepSize=0.25, int maxLayers=-1, bool ignoreHs=true) |
RDKIT_SHAPEHELPERS_EXPORT double | RDKit::MolShapes::protrudeDistance (const ROMol &mol1, const ROMol &mol2, int confId1=-1, int confId2=-1, double gridSpacing=0.5, DiscreteValueVect::DiscreteValueType bitsPerPoint=DiscreteValueVect::TWOBITVALUE, double vdwScale=0.8, double stepSize=0.25, int maxLayers=-1, bool ignoreHs=true, bool allowReordering=true) |
RDKIT_SHAPEHELPERS_EXPORT double | RDKit::MolShapes::protrudeDistance (const Conformer &conf1, const Conformer &conf2, double gridSpacing=0.5, DiscreteValueVect::DiscreteValueType bitsPerPoint=DiscreteValueVect::TWOBITVALUE, double vdwScale=0.8, double stepSize=0.25, int maxLayers=-1, bool ignoreHs=true, bool allowReordering=true) |