#include <Metal.h>
Definition at line 44 of file Metal.h.
◆ MetalDisconnector() [1/2]
◆ MetalDisconnector() [2/2]
◆ ~MetalDisconnector()
RDKit::MolStandardize::MetalDisconnector::~MetalDisconnector |
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◆ disconnect() [1/2]
ROMol * RDKit::MolStandardize::MetalDisconnector::disconnect |
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const ROMol & |
mol | ) |
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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 |
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RWMol & |
mol | ) |
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overload modifies the molecule in place
◆ disconnectInPlace()
void RDKit::MolStandardize::MetalDisconnector::disconnectInPlace |
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RWMol & |
mol | ) |
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inline |
◆ getMetalNof()
ROMol * RDKit::MolStandardize::MetalDisconnector::getMetalNof |
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◆ getMetalNon()
ROMol * RDKit::MolStandardize::MetalDisconnector::getMetalNon |
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◆ setMetalNof()
void RDKit::MolStandardize::MetalDisconnector::setMetalNof |
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const ROMol & |
mol | ) |
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◆ setMetalNon()
void RDKit::MolStandardize::MetalDisconnector::setMetalNon |
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const ROMol & |
mol | ) |
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The documentation for this class was generated from the following file: