rdkit.Chem.AtomPairs.Sheridan

Package rdkit :: Package Chem :: Package AtomPairs :: Module Sheridan |
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# Module Sheridan

source code

    Contains an implementation of Physicochemical property fingerprints, as
    described in:
    Kearsley, S. K. et al.
    "Chemical Similarity Using Physiochemical Property Descriptors."
    J. Chem.Inf. Model. 36, 118-127 (1996)

    The fingerprints can be accessed through the following functions:
    - GetBPFingerprint
    - GetBTFingerprint

Functions | [hide private]
_readPattyDefs(fname=`'``/scratch/RDKit_git/Data/SmartsLib/patty_rules.txt``'`) | source code
AssignPattyTypes(mol, defns=None) | source code
GetBPFingerprint(mol, fpfn=<Boost.Python.function object at 0x2e06d00>) >>> from rdkit import Chem... | source code
GetBTFingerprint(mol, fpfn=<Boost.Python.function object at 0x2e06df0>) >>> from rdkit import Chem... | source code
_runDoctests(verbose=None) | source code

Variables | [hide private]
| numPathBits = `5`
| _maxPathLen = `31`
| numFpBits = `23`
| fpLen = `8388608`
| _pattyDefs = `None` hash(x)
| typMap = ``{``'``ACC``'``:` 5`,` `'``ANI``'``:` 2`,` `'``CAT``'``:` 1`,` `'``DON``'``:` 4`,` `'``HYD``'``:` 6`,` `'``O``...``
| __package__ = ``'``rdkit.Chem.AtomPairs``'``

Imports: os, re, Chem, RDConfig, rdMolDescriptors, GetAtomPairFingerprint, GetTopologicalTorsionFingerprint

Function Details | [hide private]

### AssignPattyTypes(mol, defns=None) | source code
    >>> from rdkit import Chem
    >>> AssignPattyTypes(Chem.MolFromSmiles('OCC(=O)O'))
    ['POL', 'HYD', 'OTH', 'ANI', 'ANI']

### GetBPFingerprint(mol, fpfn=<Boost.Python.function object at 0x2e06d00>) | source code
    >>> from rdkit import Chem
    >>> fp = GetBPFingerprint(Chem.MolFromSmiles('OCC(=O)O'))
    >>> fp.GetTotalVal()
    10
    >>> nze=fp.GetNonzeroElements()
    >>> sorted([(k,v) for k,v in nze.items()])
    [(32834, 1), (49219, 2), (98370, 2), (98401, 1), (114753, 2), (114786, 1), (114881, 1)]

### GetBTFingerprint(mol, fpfn=<Boost.Python.function object at 0x2e06df0>) | source code
    >>> from rdkit import Chem
    >>> mol = Chem.MolFromSmiles('OCC(N)O')
    >>> AssignPattyTypes(mol)
    ['POL', 'HYD', 'HYD', 'CAT', 'POL']
    >>> fp = GetBTFingerprint(mol)
    >>> fp.GetTotalVal()
    2
    >>> nze=fp.GetNonzeroElements()
    >>> sorted([(k,v) for k,v in nze.items()])
    [(538446850..., 1), (538446852..., 1)]

Variables Details | [hide private]

  ### typMap Value:
      {'ACC': 5, 'ANI': 2, 'CAT': 1, 'DON': 4, 'HYD': 6, 'OTH': 7, 'POL': 3}