RDKit::Chirality Namespace Reference

Classes
struct	StereoInfo

Enumerations
enum class	StereoType {   Unspecified , Atom_Tetrahedral , Bond_Double , Bond_Cumulene_Even ,   Bond_Atropisomer }
enum class	StereoDescriptor {   None , Tet_CW , Tet_CCW , Bond_Cis ,   Bond_Trans }
enum class	StereoSpecified { Unspecified , Specified , Unknown }

Functions
RDKIT_GRAPHMOL_EXPORT std::vector< StereoInfo >	findPotentialStereo (ROMol &mol, bool cleanIt, bool flagPossible=true)
	identifies potential stereoatoms and stereobonds in a molecule More...
RDKIT_GRAPHMOL_EXPORT std::vector< StereoInfo >	findPotentialStereo (const ROMol &mol)
	overload More...
RDKIT_GRAPHMOL_EXPORT void	cleanupStereoGroups (ROMol &mol)
	removes atoms without specified chirality from stereo groups More...
RDKIT_GRAPHMOL_EXPORT INT_VECT	findStereoAtoms (const Bond *bond)

Variables
constexpr unsigned int	minRingSizeForDoubleBondStereo = 8
	double bond stereo will be ignored/removed for rings smaller than this: More...

Enumeration Type Documentation

StereoDescriptor

enum class RDKit::Chirality::StereoDescriptor

strong

Enumerator
None
Tet_CW
Tet_CCW
Bond_Cis
Bond_Trans

Definition at line 72 of file Chirality.h.

StereoSpecified

enum class RDKit::Chirality::StereoSpecified

strong

Enumerator
Unspecified
Specified
Unknown

Definition at line 74 of file Chirality.h.

StereoType

enum class RDKit::Chirality::StereoType

strong

Enumerator
Unspecified
Atom_Tetrahedral
Bond_Double
Bond_Cumulene_Even
Bond_Atropisomer

Definition at line 64 of file Chirality.h.

Function Documentation

cleanupStereoGroups()

RDKIT_GRAPHMOL_EXPORT void RDKit::Chirality::cleanupStereoGroups

(

ROMol &

mol

)

removes atoms without specified chirality from stereo groups

findPotentialStereo() [1/2]

RDKIT_GRAPHMOL_EXPORT std::vector< StereoInfo > RDKit::Chirality::findPotentialStereo

(

const ROMol &

mol

)

overload

findPotentialStereo() [2/2]

RDKIT_GRAPHMOL_EXPORT std::vector< StereoInfo > RDKit::Chirality::findPotentialStereo	(	ROMol &	mol,
		bool	cleanIt,
		bool	flagPossible = true
	)

identifies potential stereoatoms and stereobonds in a molecule

Note that this function is still somewhat experimental and the API and results may change in a future release.

Parameters

mol	the molecule to look for stereo in
cleanIt	remove chirality/stereo specifications from atoms/bonds that cannot be chiral/stereo

findStereoAtoms()

RDKIT_GRAPHMOL_EXPORT INT_VECT RDKit::Chirality::findStereoAtoms

(

const Bond *

bond

)

Variable Documentation

minRingSizeForDoubleBondStereo

constexpr unsigned int RDKit::Chirality::minRingSizeForDoubleBondStereo = 8

constexpr

double bond stereo will be ignored/removed for rings smaller than this:

Definition at line 29 of file Chirality.h.