RDKit::MolStandardize::MetalDisconnector Class Reference

#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)

Detailed Description

The MetalDisconnector class contains tools for disconnecting metal atoms that are defined as covalently bonded to non-metals.

Notes:

Definition at line 34 of file Metal.h.

Constructor & Destructor Documentation

MetalDisconnector() [1/2]

RDKit::MolStandardize::MetalDisconnector::MetalDisconnector

(

)

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

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

)

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

• Metal.h