rdkit.Chem.rdchem.EditableMol

Package rdkit :: Package Chem :: Module rdchem :: Class EditableMol |
[hide private]
[frames] | no frames]

# Class EditableMol

     object --+
              |
    ??.instance --+
                  |
                 EditableMol

    an editable molecule class

Instance Methods | [hide private]
AddAtom(...) AddAtom( (EditableMol)arg1, (Atom)atom) -> int : add an atom, returns the index of the newly added atom |
AddBond(...) AddBond( (EditableMol)arg1, (int)beginAtomIdx, (int)endAtomIdx [, (BondType)order=rdkit.Chem.rdchem.BondType.UNSPECIFIED]) -> int : add a bond, returns the index of the newly added bond |
GetMol(...) GetMol( (EditableMol)arg1) -> Mol : Returns a Mol (a normal molecule) |
RemoveAtom(...) RemoveAtom( (EditableMol)arg1, (int)arg2) -> None : Remove the specified atom from the molecule |
RemoveBond(...) RemoveBond( (EditableMol)arg1, (int)arg2, (int)arg3) -> None : Remove the specified bond from the molecule |
ReplaceAtom(...) ReplaceAtom( (EditableMol)arg1, (int)index, (Atom)newAtom [, (bool)updateLabel=False [, (bool)preserveProps=False]]) -> None : replaces the specified atom with the provided one If updateLabel is True, the new atom becomes the active atom If preserveProps is True preserve keep the existing props unless explicit set on the new atom |
ReplaceBond(...) ReplaceBond( (EditableMol)arg1, (int)index, (Bond)newBond [, (bool)preserveProps=False]) -> None : replaces the specified bond with the provided one. |
__init__(...) __init__( (object)arg1, (Mol)arg2) -> None : Construct from a Mol |
__reduce__(...) helper for pickle |
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__ = `24`

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

Method Details | [hide private]

### AddAtom(...) |
    AddAtom( (EditableMol)arg1, (Atom)atom) -> int :
        add an atom, returns the index of the newly added atom

        C++ signature :
            int AddAtom(RDKit::(anonymous namespace)::EditableMol {lvalue},RDKit::Atom*)

### AddBond(...) |
    AddBond( (EditableMol)arg1, (int)beginAtomIdx, (int)endAtomIdx [, (BondType)order=rdkit.Chem.rdchem.BondType.UNSPECIFIED]) -> int :
        add a bond, returns the index of the newly added bond

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

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

        C++ signature :
            RDKit::ROMol* GetMol(RDKit::(anonymous namespace)::EditableMol {lvalue})

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

        C++ signature :
            void RemoveAtom(RDKit::(anonymous namespace)::EditableMol {lvalue},unsigned int)

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

        C++ signature :
            void RemoveBond(RDKit::(anonymous namespace)::EditableMol {lvalue},unsigned int,unsigned int)

### ReplaceAtom(...) |
    ReplaceAtom( (EditableMol)arg1, (int)index, (Atom)newAtom [, (bool)updateLabel=False [, (bool)preserveProps=False]]) -> None :
        replaces the specified atom with the provided one
        If updateLabel is True, the new atom becomes the active atom
        If preserveProps is True preserve keep the existing props unless explicit set on the new atom

        C++ signature :
            void ReplaceAtom(RDKit::(anonymous namespace)::EditableMol {lvalue},unsigned int,RDKit::Atom* [,bool=False [,bool=False]])

### ReplaceBond(...) |
    ReplaceBond( (EditableMol)arg1, (int)index, (Bond)newBond [, (bool)preserveProps=False]) -> None :
        replaces the specified bond with the provided one.
        If preserveProps is True preserve keep the existing props unless explicit set on the new bond

        C++ signature :
            void ReplaceBond(RDKit::(anonymous namespace)::EditableMol {lvalue},unsigned int,RDKit::Bond* [,bool=False])

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

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

### __reduce__(...) |
    helper for pickle
Overrides: object.__reduce__ (inherited documentation)