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RDKit
Open-source cheminformatics and machine learning.
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Contains the USR descriptor. Use MolDescriptors.h in client code. More...
Go to the source code of this file.
Namespaces | |
RDKit | |
Std stuff. | |
RDKit::Descriptors | |
Functions | |
RDKIT_DESCRIPTORS_EXPORT void | RDKit::Descriptors::USR (const ROMol &mol, std::vector< double > &descriptor, int confId=-1) |
RDKIT_DESCRIPTORS_EXPORT void | RDKit::Descriptors::USRCAT (const ROMol &mol, std::vector< double > &descriptor, std::vector< std::vector< unsigned int >> &atomIds, int confId=-1) |
RDKIT_DESCRIPTORS_EXPORT void | RDKit::Descriptors::calcUSRDistributions (const RDGeom::Point3DConstPtrVect &coords, std::vector< std::vector< double >> &dist, std::vector< RDGeom::Point3D > &points) |
RDKIT_DESCRIPTORS_EXPORT void | RDKit::Descriptors::calcUSRDistributionsFromPoints (const RDGeom::Point3DConstPtrVect &coords, const std::vector< RDGeom::Point3D > &points, std::vector< std::vector< double >> &dist) |
RDKIT_DESCRIPTORS_EXPORT void | RDKit::Descriptors::calcUSRFromDistributions (const std::vector< std::vector< double >> &dist, std::vector< double > &descriptor) |
RDKIT_DESCRIPTORS_EXPORT double | RDKit::Descriptors::calcUSRScore (const std::vector< double > &d1, const std::vector< double > &d2, const std::vector< double > &weights) |
Contains the USR descriptor. Use MolDescriptors.h in client code.
Definition in file USRDescriptor.h.