rdkit.Chem.rdMolDescriptors

Package rdkit :: Package Chem :: Module rdMolDescriptors |
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# Module rdMolDescriptors

    Module containing functions to compute molecular descriptors

Classes | [hide private]
| AtomPairsParameters

Functions | [hide private]
CalcCrippenDescriptors(...) CalcCrippenDescriptors( (Mol)mol [, (bool)includeHs=True [, (bool)force=False]]) -> tuple : returns a 2-tuple with the Wildman-Crippen logp,mr values | source code
CalcLabuteASA(...) CalcLabuteASA( (Mol)mol [, (bool)includeHs=True [, (bool)force=False]]) -> float : returns the Labute ASA value for a molecule | source code
GetAtomPairAtomCode(...) GetAtomPairAtomCode( (Atom)atom [, (int)branchSubtract=0]) -> int : Returns the atom code (hash) for an atom | source code
GetAtomPairFingerprint(...) GetAtomPairFingerprint( (Mol)mol [, (AtomPairsParameters)fromAtoms=[]]) -> IntSparseIntVect : Returns the atom-pair fingerprint for a molecule as an IntSparseIntVect | source code
GetHashedAtomPairFingerprint(...) GetHashedAtomPairFingerprint( (Mol)mol [, (int)nBits=2048]) -> ExplicitBitVect : Returns the atom-pair fingerprint for a molecule as an IntSparseIntVect | source code
GetMorganFingerprint(...) GetMorganFingerprint( (Mol)mol, (int)radius [, (AtomPairsParameters)invariants=[] [, (AtomPairsParameters)fromAtoms=[]]]) -> UIntSparseIntVect : Returns a Morgan fingerprint for a molecule | source code
GetTopologicalTorsionFingerprint(...) GetTopologicalTorsionFingerprint( (Mol)mol [, (int)targetSize=4 [, (AtomPairsParameters)fromAtoms=0]]) -> LongSparseIntVect : Returns the topological-torsion fingerprint for a molecule as a LongIntSparseIntVect | source code
_CalcCrippenContribs(...) _CalcCrippenContribs( (Mol)mol [, (bool)force=False]) -> list : returns (as a list of 2-tuples) the contributions of each atom to the Wildman-Cripppen logp and mr value | source code
_CalcLabuteASAContribs(...) _CalcLabuteASAContribs( (Mol)mol [, (bool)includeHs=True [, (bool)force=False]]) -> tuple : returns a list of atomic contributions to the Labute ASA |
_CalcMolWt(...) _CalcMolWt( (Mol)mol [, (bool)onlyHeavy=False]) -> float : returns the molecule's molecular weight |

Variables | [hide private]
| __CalcCrippenDescriptors_version__ = ``'``1.1.0``'``
| __CalcLabuteASA_version__ = ``'``1.0.2``'``
| __CalcMolWt_version__ = ``'``1.0.0``'``
| __MorganFingerprint_version__ = ``'``0.1.0``'``

Function Details | [hide private]

### CalcCrippenDescriptors(...) | source code
    CalcCrippenDescriptors( (Mol)mol [, (bool)includeHs=True [, (bool)force=False]]) -> tuple :
        returns a 2-tuple with the Wildman-Crippen logp,mr values

        C++ signature :
            boost::python::tuple CalcCrippenDescriptors(RDKit::ROMol [,bool=True [,bool=False]])

### CalcLabuteASA(...) | source code
    CalcLabuteASA( (Mol)mol [, (bool)includeHs=True [, (bool)force=False]]) -> float :
        returns the Labute ASA value for a molecule

        C++ signature :
            double CalcLabuteASA(RDKit::ROMol [,bool=True [,bool=False]])

### GetAtomPairAtomCode(...) | source code
    GetAtomPairAtomCode( (Atom)atom [, (int)branchSubtract=0]) -> int :
        Returns the atom code (hash) for an atom

        C++ signature :
            unsigned int GetAtomPairAtomCode(RDKit::Atom const* [,unsigned int=0])

### GetAtomPairFingerprint(...) | source code
    GetAtomPairFingerprint( (Mol)mol [, (AtomPairsParameters)fromAtoms=[]]) -> IntSparseIntVect :
        Returns the atom-pair fingerprint for a molecule as an IntSparseIntVect

        C++ signature :
            RDKit::SparseIntVect<int>* GetAtomPairFingerprint(RDKit::ROMol [,boost::python::api::object=[]])

### GetHashedAtomPairFingerprint(...) | source code
    GetHashedAtomPairFingerprint( (Mol)mol [, (int)nBits=2048]) -> ExplicitBitVect :
        Returns the atom-pair fingerprint for a molecule as an IntSparseIntVect

        C++ signature :
            ExplicitBitVect* GetHashedAtomPairFingerprint(RDKit::ROMol [,unsigned int=2048])

### GetMorganFingerprint(...) | source code
    GetMorganFingerprint( (Mol)mol, (int)radius [, (AtomPairsParameters)invariants=[] [, (AtomPairsParameters)fromAtoms=[]]]) -> UIntSparseIntVect :
        Returns a Morgan fingerprint for a molecule

        C++ signature :
            RDKit::SparseIntVect<unsigned int>* GetMorganFingerprint(RDKit::ROMol,int [,boost::python::api::object=[] [,boost::python::api::object=[]]])

### GetTopologicalTorsionFingerprint(...) | source code
    GetTopologicalTorsionFingerprint( (Mol)mol [, (int)targetSize=4 [, (AtomPairsParameters)fromAtoms=0]]) -> LongSparseIntVect :
        Returns the topological-torsion fingerprint for a molecule as a LongIntSparseIntVect

        C++ signature :
            RDKit::SparseIntVect<long long>* GetTopologicalTorsionFingerprint(RDKit::ROMol [,unsigned int=4 [,boost::python::api::object=0]])

### _CalcCrippenContribs(...) | source code
    _CalcCrippenContribs( (Mol)mol [, (bool)force=False]) -> list :
        returns (as a list of 2-tuples) the contributions of each atom to
        the Wildman-Cripppen logp and mr value

        C++ signature :
            boost::python::list _CalcCrippenContribs(RDKit::ROMol [,bool=False])

### _CalcLabuteASAContribs(...) |
    _CalcLabuteASAContribs( (Mol)mol [, (bool)includeHs=True [, (bool)force=False]]) -> tuple :
        returns a list of atomic contributions to the Labute ASA

        C++ signature :
            boost::python::tuple _CalcLabuteASAContribs(RDKit::ROMol [,bool=True [,bool=False]])

### _CalcMolWt(...) |
    _CalcMolWt( (Mol)mol [, (bool)onlyHeavy=False]) -> float :
        returns the molecule's molecular weight

        C++ signature :
            double _CalcMolWt(RDKit::ROMol [,bool=False])