RDKit
Open-source cheminformatics and machine learning.
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< StereoInfofindPotentialStereo (ROMol &mol, bool cleanIt, bool flagPossible=true)
 identifies potential stereoatoms and stereobonds in a molecule More...
 
RDKIT_GRAPHMOL_EXPORT std::vector< StereoInfofindPotentialStereo (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

Enumerator
None 
Tet_CW 
Tet_CCW 
Bond_Cis 
Bond_Trans 

Definition at line 72 of file Chirality.h.

◆ StereoSpecified

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
molthe molecule to look for stereo in
cleanItremove 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.