RDKit::MolOps::RemoveHsParameters Struct Reference

#include <MolOps.h>

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

Detailed Description

Definition at line 302 of file MolOps.h.

Member Data Documentation

removeAndTrackIsotopes

bool RDKit::MolOps::RemoveHsParameters::removeAndTrackIsotopes = false

removes hydrogens with non-default isotopes and keeps track of the heavy atom the isotopes were attached to in the private _isotopicHs atom property, so they are re-added by AddHs() as the original isotopes if possible

Definition at line 308 of file MolOps.h.

removeDefiningBondStereo

bool RDKit::MolOps::RemoveHsParameters::removeDefiningBondStereo

Initial value:

=
      false

hydrogens defining bond stereochemistry

Definition at line 314 of file MolOps.h.

removeDegreeZero

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

hydrogens that have no bonds

Definition at line 303 of file MolOps.h.

removeDummyNeighbors

bool RDKit::MolOps::RemoveHsParameters::removeDummyNeighbors

Initial value:

=
      false

hydrogens with at least one dummy-atom neighbor

Definition at line 312 of file MolOps.h.

removeHigherDegrees

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

hydrogens with two (or more) bonds

Definition at line 304 of file MolOps.h.

removeHydrides

bool RDKit::MolOps::RemoveHsParameters::removeHydrides = false

Removing Hydrides

Definition at line 327 of file MolOps.h.

removeInSGroups

bool RDKit::MolOps::RemoveHsParameters::removeInSGroups = true

part of a SubstanceGroup. An H atom will only be removed if it doesn't cause any SGroup to become empty, and if it doesn't play a special role in the SGroup (XBOND, attach point or a CState)

Definition at line 319 of file MolOps.h.

removeIsotopes

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

hydrogens with non-default isotopes

Definition at line 307 of file MolOps.h.

removeMapped

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

mapped hydrogens

Definition at line 318 of file MolOps.h.

Referenced by RDKit::RGroupMatch::getTargetMoleculeForHighlights().

removeNonimplicit

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

DEPRECATED equivalent of !implicitOnly

Definition at line 324 of file MolOps.h.

removeNontetrahedralNeighbors

bool RDKit::MolOps::RemoveHsParameters::removeNontetrahedralNeighbors

Initial value:

=
      false

remove Hs which are bonded to atoms with specified non-tetrahedral stereochemistry

Definition at line 328 of file MolOps.h.

removeOnlyHNeighbors

bool RDKit::MolOps::RemoveHsParameters::removeOnlyHNeighbors

Initial value:

=
      false

hydrogens with bonds only to other hydrogens

Definition at line 305 of file MolOps.h.

removeWithQuery

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

hydrogens with queries defined

Definition at line 317 of file MolOps.h.

removeWithWedgedBond

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

hydrogens with wedged bonds to them

Definition at line 316 of file MolOps.h.

showWarnings

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

display warnings for Hs that are not removed

Definition at line 323 of file MolOps.h.

updateExplicitCount

bool RDKit::MolOps::RemoveHsParameters::updateExplicitCount

Initial value:

=
      false

DEPRECATED equivalent of updateExplicitCount

Definition at line 325 of file MolOps.h.

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

• MolOps.h