core::chemical::rdkit::RestypeToRDMolOptions Struct Reference

#include <RestypeToRDMol.hh>

Public Attributes
bool	neutralize = true
bool	keep_hydro = false
bool	sanitize = true
bool	noImplicitHs = false
bool	skipHs = false
bool	aro2double = false

Member Data Documentation

aro2double

bool core::chemical::rdkit::RestypeToRDMolOptions::aro2double = false

Referenced by protocols::ligand_docking::ga_ligand_dock::MCSAlignerOptions::MCSAlignerOptions(), and core::chemical::rdkit::RestypeToRDMol::RestypeToRDMol().

keep_hydro

bool core::chemical::rdkit::RestypeToRDMolOptions::keep_hydro = false

Referenced by protocols::ligand_docking::ga_ligand_dock::MCSAlignerOptions::MCSAlignerOptions(), and core::chemical::rdkit::RestypeToRDMol::RestypeToRDMol().

neutralize

bool core::chemical::rdkit::RestypeToRDMolOptions::neutralize = true

Referenced by protocols::ligand_docking::ga_ligand_dock::MCSAlignerOptions::MCSAlignerOptions(), and core::chemical::rdkit::RestypeToRDMol::RestypeToRDMol().

noImplicitHs

bool core::chemical::rdkit::RestypeToRDMolOptions::noImplicitHs = false

Referenced by protocols::ligand_docking::ga_ligand_dock::MCSAlignerOptions::MCSAlignerOptions(), and core::chemical::rdkit::RestypeToRDMol::RestypeToRDMol().

sanitize

bool core::chemical::rdkit::RestypeToRDMolOptions::sanitize = true

Referenced by protocols::ligand_docking::ga_ligand_dock::MCSAlignerOptions::MCSAlignerOptions(), and core::chemical::rdkit::RestypeToRDMol::RestypeToRDMol().

skipHs

bool core::chemical::rdkit::RestypeToRDMolOptions::skipHs = false

Referenced by protocols::ligand_docking::ga_ligand_dock::MCSAlignerOptions::MCSAlignerOptions(), and core::chemical::rdkit::RestypeToRDMol::RestypeToRDMol().

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

• src/core/chemical/rdkit/RestypeToRDMol.hh