![]() |
RDKit
Open-source cheminformatics and machine learning.
|
#include <Metal.h>
Public Member Functions | |
MetalDisconnector () | |
MetalDisconnector (const MetalDisconnector &other) | |
~MetalDisconnector () | |
ROMol * | getMetalNof () |
ROMol * | getMetalNon () |
void | setMetalNof (const ROMol &mol) |
void | setMetalNon (const ROMol &mol) |
ROMol * | disconnect (const ROMol &mol) |
void | disconnect (RWMol &mol) |
overload More... | |
The MetalDisconnector class contains tools for disconnecting metal atoms that are defined as covalently bonded to non-metals.
Notes:
RDKit::MolStandardize::MetalDisconnector::MetalDisconnector | ( | ) |
RDKit::MolStandardize::MetalDisconnector::MetalDisconnector | ( | const MetalDisconnector & | other | ) |
RDKit::MolStandardize::MetalDisconnector::~MetalDisconnector | ( | ) |
Break covalent bonds between metals and organic atoms under certain conditions.
<b>Notes:</b> The algorithm works as follows:
void RDKit::MolStandardize::MetalDisconnector::disconnect | ( | RWMol & | mol | ) |
overload
ROMol* RDKit::MolStandardize::MetalDisconnector::getMetalNof | ( | ) |
ROMol* RDKit::MolStandardize::MetalDisconnector::getMetalNon | ( | ) |
void RDKit::MolStandardize::MetalDisconnector::setMetalNof | ( | const ROMol & | mol | ) |
void RDKit::MolStandardize::MetalDisconnector::setMetalNon | ( | const ROMol & | mol | ) |