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:
the number of points in the pharmacophore
the proto-pharmacophore (tuple of pattern indices)
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