Package Chem :: Module rdMolDescriptors

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