RDKit
Open-source cheminformatics and machine learning.
RDKit::MolOps::RemoveHsParameters Struct Reference

#include <MolOps.h>

Public Attributes

bool removeDegreeZero = false
 
bool removeHigherDegrees = false
 
bool removeOnlyHNeighbors
 
bool removeIsotopes = false
 
bool removeDummyNeighbors
 
bool removeDefiningBondStereo
 
bool removeWithWedgedBond = true
 
bool removeWithQuery = false
 
bool removeMapped = true
 
bool removeInSGroups = false
 
bool showWarnings = true
 
bool removeNonimplicit = true
 
bool updateExplicitCount
 
bool removeHydrides = true
 

Detailed Description

Definition at line 235 of file MolOps.h.

Member Data Documentation

◆ removeDefiningBondStereo

bool RDKit::MolOps::RemoveHsParameters::removeDefiningBondStereo
Initial value:
=
false

hydrogens defining bond stereochemistry

Definition at line 243 of file MolOps.h.

◆ removeDegreeZero

bool RDKit::MolOps::RemoveHsParameters::removeDegreeZero = false

hydrogens that have no bonds

Definition at line 236 of file MolOps.h.

◆ removeDummyNeighbors

bool RDKit::MolOps::RemoveHsParameters::removeDummyNeighbors
Initial value:
=
false

hydrogens with at least one dummy-atom neighbor

Definition at line 241 of file MolOps.h.

◆ removeHigherDegrees

bool RDKit::MolOps::RemoveHsParameters::removeHigherDegrees = false

hydrogens with two (or more) bonds

Definition at line 237 of file MolOps.h.

◆ removeHydrides

bool RDKit::MolOps::RemoveHsParameters::removeHydrides = true

Removing Hydrides

Definition at line 253 of file MolOps.h.

◆ removeInSGroups

bool RDKit::MolOps::RemoveHsParameters::removeInSGroups = false

part of a SubstanceGroup

Definition at line 248 of file MolOps.h.

◆ removeIsotopes

bool RDKit::MolOps::RemoveHsParameters::removeIsotopes = false

hydrogens with non-default isotopes

Definition at line 240 of file MolOps.h.

◆ removeMapped

bool RDKit::MolOps::RemoveHsParameters::removeMapped = true

mapped hydrogens

Definition at line 247 of file MolOps.h.

◆ removeNonimplicit

bool RDKit::MolOps::RemoveHsParameters::removeNonimplicit = true

DEPRECATED equivalent of implicitOnly

Definition at line 250 of file MolOps.h.

◆ removeOnlyHNeighbors

bool RDKit::MolOps::RemoveHsParameters::removeOnlyHNeighbors
Initial value:
=
false

hydrogens with bonds only to other hydrogens

Definition at line 238 of file MolOps.h.

◆ removeWithQuery

bool RDKit::MolOps::RemoveHsParameters::removeWithQuery = false

hydrogens with queries defined

Definition at line 246 of file MolOps.h.

◆ removeWithWedgedBond

bool RDKit::MolOps::RemoveHsParameters::removeWithWedgedBond = true

hydrogens with wedged bonds to them

Definition at line 245 of file MolOps.h.

◆ showWarnings

bool RDKit::MolOps::RemoveHsParameters::showWarnings = true

display warnings for Hs that are not removed

Definition at line 249 of file MolOps.h.

◆ updateExplicitCount

bool RDKit::MolOps::RemoveHsParameters::updateExplicitCount
Initial value:
=
false

DEPRECATED equivalent of updateExplicitCount

Definition at line 251 of file MolOps.h.


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