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RDKit
Open-source cheminformatics and machine learning.
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The reionizer class to fix charges and reionize a molecule such that the. More...
#include <Charge.h>
Public Member Functions | |
Reionizer () | |
Reionizer (const std::string acidbaseFile) | |
construct a Reionizer with a particular acidbaseFile More... | |
Reionizer (const std::string acidbaseFile, const std::vector< ChargeCorrection > ccs) | |
construct a Reionizer with a particular acidbaseFile and charge More... | |
Reionizer (std::istream &acidbaseStream, const std::vector< ChargeCorrection > ccs) | |
construct a Reionizer with a particular acidbaseFile and charge More... | |
Reionizer (const Reionizer &other)=delete | |
making Reionizer objects non-copyable More... | |
Reionizer & | operator= (Reionizer const &)=delete |
~Reionizer () | |
ROMol * | reionize (const ROMol &mol) |
Enforce charges on certain atoms, then perform competitive reionization. More... | |
The reionizer class to fix charges and reionize a molecule such that the.
Notes:
RDKit::MolStandardize::Reionizer::Reionizer | ( | ) |
RDKit::MolStandardize::Reionizer::Reionizer | ( | const std::string | acidbaseFile | ) |
construct a Reionizer with a particular acidbaseFile
RDKit::MolStandardize::Reionizer::Reionizer | ( | const std::string | acidbaseFile, |
const std::vector< ChargeCorrection > | ccs | ||
) |
construct a Reionizer with a particular acidbaseFile and charge
RDKit::MolStandardize::Reionizer::Reionizer | ( | std::istream & | acidbaseStream, |
const std::vector< ChargeCorrection > | ccs | ||
) |
construct a Reionizer with a particular acidbaseFile and charge
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delete |
making Reionizer objects non-copyable
RDKit::MolStandardize::Reionizer::~Reionizer | ( | ) |
Enforce charges on certain atoms, then perform competitive reionization.