Dragon Software
Dragon 7.0 provides the calculation of hashed molecular fingerprints.
Dragon Software
It calculates path based and extended connectivity fingerprints (ECFP). Path based fingerprints are generated identifying all linear paths of the molecule while ECFP are generated exhaustively identifying all circular fragments grown radially from each heavy atom of the molecule.
Dragon Software Reviews
Both fingerprint types are calculated defining a set of options like the fingerprint size, the minimum and maximum length of the identified fragments and an extensive list of atom properties to be considered in order to differentiate fragments (e.g. atom type, aromaticity, formal charge, connectivity and bond order). The full customization of fingerprints allows to obtain the most suitable solutions for any task (modelling, similarity screening etc.).
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Along with the fingerprints, Dragon 7.0 also calculates the full list of molecular fragments identified in the processed dataset, and provides them as SMARTS string, together with a set of useful statistics.