rdkit.Chem.rdDeprotect module

rdkit.Chem.rdDeprotect.Deprotect((Mol)mol[, (AtomPairsParameters)deprotections=None]) → Mol :

Return the deprotected version of the molecule.

C++ signature :

boost::shared_ptr<RDKit::ROMol> Deprotect(RDKit::ROMol [,boost::python::api::object=None])

class rdkit.Chem.rdDeprotect.DeprotectData((object)self, (str)deprotection_class, (str)reaction_smarts, (str)abbreviation, (str)full_name)

Bases: instance

DeprotectData class, contains a single deprotection reaction and information

deprotectdata.deprotection_class - functional group being protected deprotectdata.reaction_smarts - reaction smarts used for deprotection deprotectdata.abbreviation - common abbreviation for the protecting group deprotectdata.full_name - full name for the protecting group

Construct a new DeprotectData instance.

>>> reaction_class = "amine"
>>> reaction_smarts = "[C;R0][C;R0]([C;R0])([O;R0][C;R0](=[O;R0])[NX3;H0,H1:1])C>>[N:1]"
>>> abbreviation = "Boc"
>>> full_name = "tert-butyloxycarbonyl"
>>> data = DeprotectData(reaction_class, reaction_smarts, abbreviation, full_name)
>>> assert data.isValid()

C++ signature :

void __init__(_object*,std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >,std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >,std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >,std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >)

property abbreviation

property deprotection_class

property example

property full_name

isValid((DeprotectData)self) → bool :

Returns True if the DeprotectData has a valid reaction

C++ signature :

bool isValid(RDKit::Deprotect::DeprotectData {lvalue})

property reaction_smarts

class rdkit.Chem.rdDeprotect.DeprotectDataVect((object)arg1)

Bases: instance

C++ signature :

void __init__(_object*)

append((DeprotectDataVect)arg1, (AtomPairsParameters)arg2) → None :

C++ signature :

void append(std::vector<RDKit::Deprotect::DeprotectData, std::allocator<RDKit::Deprotect::DeprotectData> > {lvalue},boost::python::api::object)

extend((DeprotectDataVect)arg1, (AtomPairsParameters)arg2) → None :

C++ signature :

void extend(std::vector<RDKit::Deprotect::DeprotectData, std::allocator<RDKit::Deprotect::DeprotectData> > {lvalue},boost::python::api::object)

rdkit.Chem.rdDeprotect.DeprotectInPlace((Mol)mol[, (AtomPairsParameters)deprotections=None]) → bool :

Deprotects the molecule in place.

C++ signature :

bool DeprotectInPlace(RDKit::ROMol {lvalue} [,boost::python::api::object=None])

rdkit.Chem.rdDeprotect.GetDeprotections() → DeprotectDataVect :

Return the default list of deprotections

C++ signature :

std::vector<RDKit::Deprotect::DeprotectData, std::allocator<RDKit::Deprotect::DeprotectData> > GetDeprotections()