Pharmacophore Fingerprint

The fingerprints (which are chemical descriptors) are constructed from sequences of histograms, each of these histograms have the same number of bars. (Each of these bars represent a descriptor cell.) The number of histograms is determined by the number of pharmacophore types (also often referred as features, properties). If the number of distinct pharmacophore features (for instance H-donor, H-acceptor, charge etc.) is n then the number of histograms is n*(n+1)/2.

Options

Filename
The path to the configuration XML file.
Structure column
The structure column.

Input Ports

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Input table that contains structure in Structure(Mrv, Sdf, Smiles, etc.) format.

Output Ports

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Output table that contains Pharmacophore Fingerprint descriptors.

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