Chem.MACCSkeys

Package Chem :: Module MACCSkeys |
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# Module MACCSkeys

source code

    SMARTS definitions for the publically available MACCS keys
    and a MACCS fingerprinter

Functions | [hide private]
_InitKeys(keyList, keyDict) *Internal Use Only*... | source code
GenMACCSKeys(mol, **kwargs) generates the MACCS fingerprint for a molecules **Arguments** - mol: the molecule to be fingerprinted - any extra keyword arguments are ignored **Returns** a _DataStructs.SparseBitVect_ containing the fingerprint. | source code
FingerprintMol(mol, **kwargs) generates the MACCS fingerprint for a molecules **Arguments** - mol: the molecule to be fingerprinted - any extra keyword arguments are ignored **Returns** a _DataStructs.SparseBitVect_ containing the fingerprint. | source code
_test() | source code

Variables | [hide private]
| smartsPatts = ``{`1`:` `(``'``?``'``,` 0`)``,` 2`:` `(``'``[#103,#104]``'``,` 0`)``,` 3`:` `(``'``[Ge,As``...``
| maccsKeys = `None`

Function Details | [hide private]

### _InitKeys(keyList, keyDict) | source code
    *Internal Use Only*

    generates SMARTS patterns for the keys, run once

### GenMACCSKeys(mol, **kwargs) | source code
    generates the MACCS fingerprint for a molecules

     **Arguments**

       - mol: the molecule to be fingerprinted

       - any extra keyword arguments are ignored

     **Returns**

        a _DataStructs.SparseBitVect_ containing the fingerprint.

    >>> m = Chem.MolFromSmiles('CNO')
    >>> bv = GenMACCSKeys(m)
    >>> tuple(bv.GetOnBits())
    (24, 68, 69, 71, 93, 94, 102, 124, 131, 139, 151, 158, 160, 161, 164)
    >>> bv = GenMACCSKeys(Chem.MolFromSmiles('CCC'))
    >>> tuple(bv.GetOnBits())
    (74, 114, 149, 155, 160)

### FingerprintMol(mol, **kwargs) | source code
    generates the MACCS fingerprint for a molecules

     **Arguments**

       - mol: the molecule to be fingerprinted

       - any extra keyword arguments are ignored

     **Returns**

        a _DataStructs.SparseBitVect_ containing the fingerprint.

    >>> m = Chem.MolFromSmiles('CNO')
    >>> bv = GenMACCSKeys(m)
    >>> tuple(bv.GetOnBits())
    (24, 68, 69, 71, 93, 94, 102, 124, 131, 139, 151, 158, 160, 161, 164)
    >>> bv = GenMACCSKeys(Chem.MolFromSmiles('CCC'))
    >>> tuple(bv.GetOnBits())
    (74, 114, 149, 155, 160)

Variables Details | [hide private]

  ### smartsPatts Value:
      {1: ('?', 0),
       2: ('[#103,#104]', 0),
       3: ('[Ge,As,Se,Sn,Sb,Te,Tl,Pb,Bi]', 0),
       4: ('[Ac,Th,Pa,U,Np,Pu,Am,Cm,Bk,Cf,Es,Fm,Md,No,Lr]', 0),
       5: ('[Sc,Ti,Y,Zr,Hf]', 0),
       6: ('[La,Ce,Pr,Nd,Pm,Sm,Eu,Gd,Tb,Dy,Ho,Er,Tm,Yb,Lu]', 0),
       7: ('[V,Cr,Mn,Nb,Mo,Tc,Ta,W,Re]', 0),
       8: ('[!C;!c;!#1]1~*~*~*~1', 0),
      ...