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RDKit
Open-source cheminformatics and machine learning.
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#include <RGroupDecomp.h>
Public Member Functions | |
RGroupDecomposition (const ROMol &core, const RGroupDecompositionParameters ¶ms=RGroupDecompositionParameters()) | |
RGroupDecomposition (const std::vector< ROMOL_SPTR > &cores, const RGroupDecompositionParameters ¶ms=RGroupDecompositionParameters()) | |
~RGroupDecomposition () | |
int | add (const ROMol &mol) |
bool | process () |
std::vector< std::string > | getRGroupLabels () const |
return the current group labels More... | |
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... | |
Definition at line 101 of file RGroupDecomp.h.
RDKit::RGroupDecomposition::RGroupDecomposition | ( | const ROMol & | core, |
const RGroupDecompositionParameters & | params = RGroupDecompositionParameters() |
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RDKit::RGroupDecomposition::RGroupDecomposition | ( | const std::vector< ROMOL_SPTR > & | cores, |
const RGroupDecompositionParameters & | params = RGroupDecompositionParameters() |
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RDKit::RGroupDecomposition::~RGroupDecomposition | ( | ) |
int RDKit::RGroupDecomposition::add | ( | const ROMol & | mol | ) |
std::vector<std::string> RDKit::RGroupDecomposition::getRGroupLabels | ( | ) | const |
return the current group labels
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 | ( | ) |