RDKit: RDKit::RGroupDecomposition Class Reference

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RDKit::RGroupDecomposition Class Reference

`#include <RGroupDecomp.h>`

## Public Member Functions
| RGroupDecomposition (const ROMol &core, const RGroupDecompositionParameters &params=RGroupDecompositionParameters())
| RGroupDecomposition (const std::vector< ROMOL_SPTR > &cores, const RGroupDecompositionParameters &params=RGroupDecompositionParameters())
| ~RGroupDecomposition ()
int | add (const ROMol &mol)
bool | process ()
RGroupRows | getRGroupsAsRows () const
| return rgroups in row order group[row][attachment_point] = ROMol More...
RGroupColumns | getRGroupsAsColumns () const
| return rgroups in column order group[attachment_point][row] = ROMol More...

## Detailed Description

Definition at line 93 of file RGroupDecomp.h.

## Constructor & Destructor Documentation

RDKit::RGroupDecomposition::RGroupDecomposition | ( | const ROMol & | core,
|  | const RGroupDecompositionParameters & | params = `RGroupDecompositionParameters()`
| ) |  |

RDKit::RGroupDecomposition::RGroupDecomposition | ( | const std::vector< ROMOL_SPTR > & | cores,
|  | const RGroupDecompositionParameters & | params = `RGroupDecompositionParameters()`
| ) |  |

RDKit::RGroupDecomposition::~RGroupDecomposition | ( |  | ) |

## Member Function Documentation

int RDKit::RGroupDecomposition::add | ( | const ROMol & | mol | ) |

RGroupColumns RDKit::RGroupDecomposition::getRGroupsAsColumns | ( |  | ) | const

return rgroups in column order group[attachment_point][row] = ROMol

RGroupRows RDKit::RGroupDecomposition::getRGroupsAsRows | ( |  | ) | const

return rgroups in row order group[row][attachment_point] = ROMol

bool RDKit::RGroupDecomposition::process | ( |  | ) |

The documentation for this class was generated from the following file:

- RGroupDecomp.h