Chem.rdMolDescriptors

Package Chem :: Module rdMolDescriptors |
[hide private]
[frames] | no frames]

# Module rdMolDescriptors

    Module containing functions to compute molecular descriptors

Classes | [hide private]
| AtomPairsParameters

Functions | [hide private]
CalcCrippenDescriptors(...) returns a 2-tuple with the Wildman-Crippen logp,mr values... |
CalcLabuteASA(...) returns the Labute ASA value for a molecule... |
GetAtomPairAtomCode(...) Returns the atom code (hash) for an atom... | source code
GetAtomPairFingerprint(...) Returns the atom-pair fingerprint for a molecule as an IntSparseIntVect... | source code
GetTopologicalTorsionFingerprint(...) Returns the topological-torsion fingerprint for a molecule as a LongIntSparseIntVect... | source code
_CalcCrippenContribs(...) returns (as a list of 2-tuples) the contributions of each atom to... | source code
_CalcLabuteASAContribs(...) returns a list of atomic contributions to the Labute ASA... |

Variables | [hide private]
| __CalcCrippenDescriptors_version__ = ``'``1.1.0``'``
| __CalcLabuteASA_version__ = ``'``1.0.2``'``

Function Details | [hide private]

### CalcCrippenDescriptors(...) |
    returns a 2-tuple with the Wildman-Crippen logp,mr values
    C++ signature:
        CalcCrippenDescriptors(RDKit::ROMol mol, bool includeHs=True, bool force=False) -> boost::python::tuple

### CalcLabuteASA(...) |
    returns the Labute ASA value for a molecule
    C++ signature:
        CalcLabuteASA(RDKit::ROMol mol, bool includeHs=True, bool force=False) -> double

### GetAtomPairAtomCode(...) | source code
    Returns the atom code (hash) for an atom
    C++ signature:
        GetAtomPairAtomCode(RDKit::Atom const* atom, unsigned int branchSubtract=0) -> unsigned int

### GetAtomPairFingerprint(...) | source code
    Returns the atom-pair fingerprint for a molecule as an IntSparseIntVect
    C++ signature:
        GetAtomPairFingerprint(RDKit::ROMol mol) -> RDKit::SparseIntVect<int>*

### GetTopologicalTorsionFingerprint(...) | source code
    Returns the topological-torsion fingerprint for a molecule as a LongIntSparseIntVect
    C++ signature:
        GetTopologicalTorsionFingerprint(RDKit::ROMol mol, unsigned int targetSize=4) -> RDKit::SparseIntVect<long long>*

### _CalcCrippenContribs(...) | source code
    returns (as a list of 2-tuples) the contributions of each atom to
    the Wildman-Cripppen logp and mr value
    C++ signature:
        _CalcCrippenContribs(RDKit::ROMol mol, bool force=False) -> boost::python::list

### _CalcLabuteASAContribs(...) |
    returns a list of atomic contributions to the Labute ASA
    C++ signature:
        _CalcLabuteASAContribs(RDKit::ROMol mol, bool includeHs=True, bool force=False) -> boost::python::tuple