rdkit.Chem.Pharm2D.SigFactory module — The RDKit 2016.09.1 documentation

# rdkit.Chem.Pharm2D.SigFactory module

contains factory class for producing signatures

class `rdkit.Chem.Pharm2D.SigFactory.` `SigFactory`(featFactory, useCounts=False, minPointCount=2, maxPointCount=3, shortestPathsOnly=True, includeBondOrder=False, skipFeats=None, trianglePruneBins=True)

  Bases: `object`

  SigFactory’s are used by creating one, setting the relevant parameters, then calling the GetSignature() method each time a signature is required.

  `GetBins`()
  `GetBitDescription`(bitIdx)

    returns a text description of the bit

    Arguments

    > - bitIdx: an integer bit index

    Returns

    > a string

  `GetBitDescriptionAsText`(bitIdx, includeBins=0, fullPage=1)

    returns text with a description of the bit

    Arguments

    > - bitIdx: an integer bit index
    > - includeBins: (optional) if nonzero, information about the bins will be included as well
    > - fullPage: (optional) if nonzero, html headers and footers will be included (so as to make the output a complete page)

    Returns

    > a string with the HTML

  `GetBitIdx`(featIndices, dists, sortIndices=True)
    returns the index for a pharmacophore described using a set of
      feature indices and distances

    Arguments*

    > - featIndices: a sequence of feature indices
    > - dists: a sequence of distance between the features, only the unique distances should be included, and they should be in the order defined in Utils.
    > - sortIndices : sort the indices

    Returns

    > the integer bit index

  `GetBitInfo`(idx)

    returns information about the given bit

    Arguments

    > - idx: the bit index to be considered

    Returns

    > a 3-tuple:

    > > 1. the number of points in the pharmacophore
    > > 2. the proto-pharmacophore (tuple of pattern indices)
    > > 3. the scaffold (tuple of distance indices)

  `GetFeatFamilies`()
  `GetMolFeats`(mol)
  `GetNumBins`()
  `GetSigSize`()
  `GetSignature`()
  `Init`()

    Initializes internal parameters. This must be called after making any changes to the signature parameters

  `SetBins`(bins)

    bins should be a list of 2-tuples