RDKit
Open-source cheminformatics and machine learning.
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RDKit::MolStandardize::MetalDisconnector Class Reference

#include <Metal.h>

Public Member Functions

 MetalDisconnector (const MetalDisconnectorOptions &options=MetalDisconnectorOptions())
 
 MetalDisconnector (const MetalDisconnector &other)
 
 ~MetalDisconnector ()
 
ROMolgetMetalNof ()
 
ROMolgetMetalNon ()
 
void setMetalNof (const ROMol &mol)
 
void setMetalNon (const ROMol &mol)
 
ROMoldisconnect (const ROMol &mol)
 
void disconnect (RWMol &mol)
 
void disconnectInPlace (RWMol &mol)
 

Detailed Description

Definition at line 44 of file Metal.h.

Constructor & Destructor Documentation

◆ MetalDisconnector() [1/2]

RDKit::MolStandardize::MetalDisconnector::MetalDisconnector ( const MetalDisconnectorOptions options = MetalDisconnectorOptions())

◆ MetalDisconnector() [2/2]

RDKit::MolStandardize::MetalDisconnector::MetalDisconnector ( const MetalDisconnector other)

◆ ~MetalDisconnector()

RDKit::MolStandardize::MetalDisconnector::~MetalDisconnector ( )

Member Function Documentation

◆ disconnect() [1/2]

ROMol * RDKit::MolStandardize::MetalDisconnector::disconnect ( const ROMol mol)

Break covalent bonds between metals and organic atoms under certain conditions.

<b>Notes:</b>
      The algorithm works as follows:
  • Disconnect N, O, F from any metal.
  • Disconnect other non-metals from transition metals + Al (but not Hg, Ga, Ge, In, Sn, As, Tl, Pb, Bi, Po).
    • For every bond broken, adjust the charges of the begin and end atoms accordingly.

◆ disconnect() [2/2]

void RDKit::MolStandardize::MetalDisconnector::disconnect ( RWMol mol)

overload modifies the molecule in place

◆ disconnectInPlace()

void RDKit::MolStandardize::MetalDisconnector::disconnectInPlace ( RWMol mol)
inline

Definition at line 71 of file Metal.h.

◆ getMetalNof()

ROMol * RDKit::MolStandardize::MetalDisconnector::getMetalNof ( )

◆ getMetalNon()

ROMol * RDKit::MolStandardize::MetalDisconnector::getMetalNon ( )

◆ setMetalNof()

void RDKit::MolStandardize::MetalDisconnector::setMetalNof ( const ROMol mol)

◆ setMetalNon()

void RDKit::MolStandardize::MetalDisconnector::setMetalNon ( const ROMol mol)

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