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RDKit
Open-source cheminformatics and machine learning.
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Go to the source code of this file.
Namespaces | |
RDKit | |
Std stuff. | |
RDKit::DGeomHelpers | |
Functions | |
RDKIT_DISTGEOMHELPERS_EXPORT void | RDKit::DGeomHelpers::initBoundsMat (DistGeom::BoundsMatrix *mmat, double defaultMin=0.0, double defaultMax=1000.0) |
Set default upper and lower distance bounds in a distance matrix. More... | |
RDKIT_DISTGEOMHELPERS_EXPORT void | RDKit::DGeomHelpers::initBoundsMat (DistGeom::BoundsMatPtr mmat, double defaultMin=0.0, double defaultMax=1000.0) |
RDKIT_DISTGEOMHELPERS_EXPORT void | RDKit::DGeomHelpers::setTopolBounds (const ROMol &mol, DistGeom::BoundsMatPtr mmat, bool set15bounds=true, bool scaleVDW=false) |
Set upper and lower distance bounds between atoms in a molecule based on. More... | |
RDKIT_DISTGEOMHELPERS_EXPORT void | RDKit::DGeomHelpers::setTopolBounds (const ROMol &mol, DistGeom::BoundsMatPtr mmat, std::vector< std::pair< int, int >> &bonds, std::vector< std::vector< int >> &angles, bool set15bounds=true, bool scaleVDW=false) |