rdkit.Chem.rdShapeAlign module¶
- rdkit.Chem.rdShapeAlign.AlignMol((Mol)ref, (Mol)probe[, (int)refConfId=-1[, (int)probeConfId=-1[, (bool)useColors=True[, (float)opt_param=1.0[, (int)max_preiters=10[, (int)max_postiters=30]]]]]]) tuple :¶
Aligns a probe molecule to a reference molecule. The probe is modified.
- refRDKit.ROMol
Reference molecule
- probeRDKit.ROMol
Probe molecule
- refConfIdint, optional
Reference conformer ID (default is -1)
- probeConfIdint, optional
Probe conformer ID (default is -1)
- useColorsbool, optional
Whether or not to use colors in the scoring (default is True)
opt_param : float, optional max_preiters : int, optional max_postiters : int, optional
- 2-tuple of doubles
The results are (shape_score, color_score) The color_score is zero if useColors is False
- C++ signature :
boost::python::tuple AlignMol(RDKit::ROMol,RDKit::ROMol {lvalue} [,int=-1 [,int=-1 [,bool=True [,double=1.0 [,unsigned int=10 [,unsigned int=30]]]]]])
- AlignMol( (ShapeInput)refShape, (Mol)probe [, (int)probeConfId=-1 [, (bool)useColors=True [, (float)opt_param=1.0 [, (int)max_preiters=10 [, (int)max_postiters=30]]]]]) -> tuple :
Aligns a probe molecule to a reference shape. The probe is modified.
- refShapeShapeInput
Reference molecule
- probeRDKit.ROMol
Probe molecule
- probeConfIdint, optional
Probe conformer ID (default is -1)
- useColorsbool, optional
Whether or not to use colors in the scoring (default is True)
optParam : float, optional max_preiters : int, optional max_postiters : int, optional
- 2-tuple of doubles
The results are (shape_score, color_score) The color_score is zero if useColors is False
- C++ signature :
boost::python::tuple AlignMol(ShapeInput,RDKit::ROMol {lvalue} [,int=-1 [,bool=True [,double=1.0 [,unsigned int=10 [,unsigned int=30]]]]])
- class rdkit.Chem.rdShapeAlign.FloatVector((object)arg1)¶
Bases:
instance- C++ signature :
void __init__(_object*)
- append((FloatVector)arg1, (AtomPairsParameters)arg2) None :¶
- C++ signature :
void append(std::vector<float, std::allocator<float> > {lvalue},boost::python::api::object)
- extend((FloatVector)arg1, (AtomPairsParameters)arg2) None :¶
- C++ signature :
void extend(std::vector<float, std::allocator<float> > {lvalue},boost::python::api::object)
- rdkit.Chem.rdShapeAlign.PrepareConformer((Mol)mol[, (int)confId=-1[, (bool)useColors=True]]) ShapeInput :¶
Generates a ShapeInput object for a molecule
- Parameters:
mol (RDKit.ROMol) – Reference molecule
confId (int, optional) – Conformer ID to use (default is -1)
useColors (bool, optional) – Whether or not to assign chemical features (colors) (default is True)
- Return type:
a ShapeInput for the molecule
- C++ signature :
ShapeInput* PrepareConformer(RDKit::ROMol [,int=-1 [,bool=True]])
