rdkit.Chem.rdchem.RWMol

Package rdkit :: Package Chem :: Module rdchem :: Class RWMol |
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# Class RWMol

     object --+
              |
    ??.instance --+
                  |
                Mol --+
                      |
                     RWMol

    The RW molecule class (read/write)

    This class is a more-performant version of the EditableMolecule class in that
    it is a 'live' molecule and shares the interface from the Mol class.
    All changes are performed without the need to create a copy of the
    molecule using GetMol() (this is still available, however).

    n.b. Eventually this class may become a direct replacement for EditableMol

Instance Methods | [hide private]
AddAtom(...) AddAtom( (RWMol)mol, (Atom)atom) -> int : add an atom, returns the index of the newly added atom |
AddBond(...) AddBond( (RWMol)mol, (int)beginAtomIdx, (int)endAtomIdx [, (BondType)order=rdkit.Chem.rdchem.BondType.UNSPECIFIED]) -> int : add a bond, returns the new number of bonds |
GetMol(...) GetMol( (RWMol)arg1) -> Mol : Returns a Mol (a normal molecule) |
RemoveAtom(...) RemoveAtom( (RWMol)arg1, (int)arg2) -> None : Remove the specified atom from the molecule |
RemoveBond(...) RemoveBond( (RWMol)arg1, (int)arg2, (int)arg3) -> None : Remove the specified bond from the molecule |
ReplaceAtom(...) ReplaceAtom( (RWMol)mol, (int)index, (Atom)newAtom) -> None : replaces the specified atom with the provided one |
__copy__(...) __copy__( (object)arg1) -> object : |
__deepcopy__(...) __deepcopy__( (object)arg1, (dict)arg2) -> object : |
__init__(...) __init__( (object)arg1, (Mol)arg2) -> None : Construct from a Mol |
Inherited from `Mol`: `AddConformer`, `ClearComputedProps`, `ClearProp`, `Debug`, `GetAromaticAtoms`, `GetAtomWithIdx`, `GetAtoms`, `GetAtomsMatchingQuery`, `GetBondBetweenAtoms`, `GetBondWithIdx`, `GetBonds`, `GetBoolProp`, `GetConformer`, `GetConformers`, `GetDoubleProp`, `GetIntProp`, `GetNumAtoms`, `GetNumBonds`, `GetNumConformers`, `GetNumHeavyAtoms`, `GetProp`, `GetPropNames`, `GetPropsAsDict`, `GetRingInfo`, `GetSubstructMatch`, `GetSubstructMatches`, `GetUnsignedProp`, `HasProp`, `HasSubstructMatch`, `NeedsUpdatePropertyCache`, `RemoveAllConformers`, `RemoveConformer`, `SetBoolProp`, `SetDoubleProp`, `SetIntProp`, `SetProp`, `SetUnsignedProp`, `ToBinary`, `UpdatePropertyCache`, `__getinitargs__`, `__reduce__` Inherited from `unreachable.instance`: `__new__` Inherited from `object`: `__delattr__`, `__format__`, `__getattribute__`, `__hash__`, `__reduce_ex__`, `__repr__`, `__setattr__`, `__sizeof__`, `__str__`, `__subclasshook__`

Class Variables | [hide private]
| __instance_size__ = `240`
Inherited from `Mol`: `__safe_for_unpickling__`

Properties | [hide private]
Inherited from `object`: `__class__`

Method Details | [hide private]

### AddAtom(...) |
    AddAtom( (RWMol)mol, (Atom)atom) -> int :
        add an atom, returns the index of the newly added atom

        C++ signature :
            int AddAtom(RDKit::ReadWriteMol {lvalue},RDKit::Atom*)

### AddBond(...) |
    AddBond( (RWMol)mol, (int)beginAtomIdx, (int)endAtomIdx [, (BondType)order=rdkit.Chem.rdchem.BondType.UNSPECIFIED]) -> int :
        add a bond, returns the new number of bonds

        C++ signature :
            int AddBond(RDKit::ReadWriteMol {lvalue},unsigned int,unsigned int [,RDKit::Bond::BondType=rdkit.Chem.rdchem.BondType.UNSPECIFIED])

### GetMol(...) |
    GetMol( (RWMol)arg1) -> Mol :
        Returns a Mol (a normal molecule)

        C++ signature :
            RDKit::ROMol* GetMol(RDKit::ReadWriteMol {lvalue})

### RemoveAtom(...) |
    RemoveAtom( (RWMol)arg1, (int)arg2) -> None :
        Remove the specified atom from the molecule

        C++ signature :
            void RemoveAtom(RDKit::ReadWriteMol {lvalue},unsigned int)

### RemoveBond(...) |
    RemoveBond( (RWMol)arg1, (int)arg2, (int)arg3) -> None :
        Remove the specified bond from the molecule

        C++ signature :
            void RemoveBond(RDKit::ReadWriteMol {lvalue},unsigned int,unsigned int)

### ReplaceAtom(...) |
    ReplaceAtom( (RWMol)mol, (int)index, (Atom)newAtom) -> None :
        replaces the specified atom with the provided one

        C++ signature :
            void ReplaceAtom(RDKit::ReadWriteMol {lvalue},unsigned int,RDKit::Atom*)

### __copy__(...) |
    __copy__( (object)arg1) -> object :

        C++ signature :
            boost::python::api::object __copy__(boost::python::api::object)
Overrides: Mol.__copy__

### __deepcopy__(...) |
    __deepcopy__( (object)arg1, (dict)arg2) -> object :

        C++ signature :
            boost::python::api::object __deepcopy__(boost::python::api::object,boost::python::dict)
Overrides: Mol.__deepcopy__

### __init__(...) (Constructor) |
    __init__( (object)arg1, (Mol)arg2) -> None :
        Construct from a Mol

        C++ signature :
            void __init__(_object*,RDKit::ROMol)

    __init__( (object)arg1, (Mol)arg2, (bool)arg3) -> None :

        C++ signature :
            void __init__(_object*,RDKit::ROMol,bool)

    __init__( (object)arg1, (Mol)arg2, (bool)arg3, (int)arg4) -> None :

        C++ signature :
            void __init__(_object*,RDKit::ROMol,bool,int)
Overrides: object.__init__