rdkit.Chem.rdMHFPFingerprint module

class rdkit.Chem.rdMHFPFingerprint.MHFPEncoder((object)self[, (int)n_permutations[, (int)seed]])

Bases: instance

C++ signature :

void __init__(_object* [,unsigned int [,unsigned int]])

CreateShinglingFromMol((MHFPEncoder)self, (Mol)mol[, (int)radius=3[, (bool)rings=True[, (bool)isomeric=False[, (bool)kekulize=False[, (int)min_radius=1]]]]]) → _vectNSt7__cxx1112basic_stringIcSt11char_traitsIcESaIcEEE :

Creates a shingling (a list of circular n-grams / substructures) from a RDKit Mol instance.

C++ signature :

std::vector<std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >, std::allocator<std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > > > CreateShinglingFromMol(RDKit::MHFPFingerprints::MHFPEncoder*,RDKit::ROMol [,unsigned char=3 [,bool=True [,bool=False [,bool=False [,unsigned char=1]]]]])

CreateShinglingFromSmiles((MHFPEncoder)self, (str)smiles[, (int)radius=3[, (bool)rings=True[, (bool)isomeric=False[, (bool)kekulize=False[, (int)min_radius=1]]]]]) → _vectNSt7__cxx1112basic_stringIcSt11char_traitsIcESaIcEEE :

Creates a shingling (a list of circular n-grams / substructures) from a SMILES string.

C++ signature :

std::vector<std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >, std::allocator<std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > > > CreateShinglingFromSmiles(RDKit::MHFPFingerprints::MHFPEncoder*,std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > [,unsigned char=3 [,bool=True [,bool=False [,bool=False [,unsigned char=1]]]]])

static Distance((_vectj)a, (_vectj)b) → float :

C++ signature :

double Distance(std::vector<unsigned int, std::allocator<unsigned int> >,std::vector<unsigned int, std::allocator<unsigned int> >)

EncodeMol((MHFPEncoder)self, (Mol)mol[, (int)radius=3[, (bool)rings=True[, (bool)isomeric=False[, (bool)kekulize=False[, (int)min_radius=1]]]]]) → _vectj :

Creates a MHFP vector from an RDKit Mol instance.

C++ signature :

std::vector<unsigned int, std::allocator<unsigned int> > EncodeMol(RDKit::MHFPFingerprints::MHFPEncoder*,RDKit::ROMol [,unsigned char=3 [,bool=True [,bool=False [,bool=False [,unsigned char=1]]]]])

EncodeMolsBulk((MHFPEncoder)self, (list)mols[, (int)radius=3[, (bool)rings=True[, (bool)isomeric=False[, (bool)kekulize=False[, (int)min_radius=1]]]]]) → _vectSt6vectorIjSaIjEE :

Creates a MHFP vector from a list of RDKit Mol instances.

C++ signature :

std::vector<std::vector<unsigned int, std::allocator<unsigned int> >, std::allocator<std::vector<unsigned int, std::allocator<unsigned int> > > > EncodeMolsBulk(RDKit::MHFPFingerprints::MHFPEncoder*,boost::python::list {lvalue} [,unsigned char=3 [,bool=True [,bool=False [,bool=False [,unsigned char=1]]]]])

EncodeSECFPMol((MHFPEncoder)self, (Mol)smiles[, (int)radius=3[, (bool)rings=True[, (bool)isomeric=False[, (bool)kekulize=False[, (int)min_radius=1[, (int)length=2048]]]]]]) → ExplicitBitVect :

Creates a SECFP binary vector from an RDKit Mol instance.

C++ signature :

ExplicitBitVect EncodeSECFPMol(RDKit::MHFPFingerprints::MHFPEncoder*,RDKit::ROMol [,unsigned char=3 [,bool=True [,bool=False [,bool=False [,unsigned char=1 [,unsigned long=2048]]]]]])

EncodeSECFPMolsBulk((MHFPEncoder)self, (list)smiles[, (int)radius=3[, (bool)rings=True[, (bool)isomeric=False[, (bool)kekulize=False[, (int)min_radius=1[, (int)length=2048]]]]]]) → object :

Creates a SECFP binary vector from a list of RDKit Mol instances.

C++ signature :

std::vector<ExplicitBitVect, std::allocator<ExplicitBitVect> > EncodeSECFPMolsBulk(RDKit::MHFPFingerprints::MHFPEncoder*,boost::python::list {lvalue} [,unsigned char=3 [,bool=True [,bool=False [,bool=False [,unsigned char=1 [,unsigned long=2048]]]]]])

EncodeSECFPSmiles((MHFPEncoder)self, (str)smiles[, (int)radius=3[, (bool)rings=True[, (bool)isomeric=False[, (bool)kekulize=False[, (int)min_radius=1[, (int)length=2048]]]]]]) → ExplicitBitVect :

Creates a SECFP binary vector from a SMILES string.

C++ signature :

ExplicitBitVect EncodeSECFPSmiles(RDKit::MHFPFingerprints::MHFPEncoder*,std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > [,unsigned char=3 [,bool=True [,bool=False [,bool=False [,unsigned char=1 [,unsigned long=2048]]]]]])

EncodeSECFPSmilesBulk((MHFPEncoder)self, (list)smiles[, (int)radius=3[, (bool)rings=True[, (bool)isomeric=False[, (bool)kekulize=False[, (int)min_radius=1[, (int)length=2048]]]]]]) → object :

Creates a SECFP binary vector from a list of SMILES strings.

C++ signature :

std::vector<ExplicitBitVect, std::allocator<ExplicitBitVect> > EncodeSECFPSmilesBulk(RDKit::MHFPFingerprints::MHFPEncoder*,boost::python::list {lvalue} [,unsigned char=3 [,bool=True [,bool=False [,bool=False [,unsigned char=1 [,unsigned long=2048]]]]]])

EncodeSmiles((MHFPEncoder)self, (str)smiles[, (int)radius=3[, (bool)rings=True[, (bool)isomeric=False[, (bool)kekulize=False[, (int)min_radius=1]]]]]) → _vectj :

Creates a MHFP vector from a SMILES string.

C++ signature :

std::vector<unsigned int, std::allocator<unsigned int> > EncodeSmiles(RDKit::MHFPFingerprints::MHFPEncoder*,std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> > [,unsigned char=3 [,bool=True [,bool=False [,bool=False [,unsigned char=1]]]]])

EncodeSmilesBulk((MHFPEncoder)self, (list)smiles[, (int)radius=3[, (bool)rings=True[, (bool)isomeric=False[, (bool)kekulize=False[, (int)min_radius=1]]]]]) → _vectSt6vectorIjSaIjEE :

Creates a MHFP vector from a list of SMILES strings.

C++ signature :

std::vector<std::vector<unsigned int, std::allocator<unsigned int> >, std::allocator<std::vector<unsigned int, std::allocator<unsigned int> > > > EncodeSmilesBulk(RDKit::MHFPFingerprints::MHFPEncoder*,boost::python::list {lvalue} [,unsigned char=3 [,bool=True [,bool=False [,bool=False [,unsigned char=1]]]]])

FromArray((MHFPEncoder)self, (list)vec) → _vectj :

Creates a MHFP vector from a list of unsigned integers.

C++ signature :

std::vector<unsigned int, std::allocator<unsigned int> > FromArray(RDKit::MHFPFingerprints::MHFPEncoder*,boost::python::list {lvalue})

FromStringArray((MHFPEncoder)self, (list)vec) → _vectj :

Creates a MHFP vector from a list of arbitrary strings.

C++ signature :

std::vector<unsigned int, std::allocator<unsigned int> > FromStringArray(RDKit::MHFPFingerprints::MHFPEncoder*,boost::python::list {lvalue})