Fingerprints from descriptor vectors
convAPtoFP(x, descnames = 1024)
Object of classe
Descriptor set to consider for fingerprint encoding. If a single value from 1-4096 is
provided then the function uses the corresponding number of the most frequent atom pairs
stored in the
Generates fingerprints from descriptor vectors such as atom pairs stored in
containers. The obtained fingerprints can be used for structure similarity comparisons, searching and
clustering. Due to their compact size, computations on fingerprints are often more time and memory
efficient than on their much more complex atom pair counterparts.
Min-feng Zhu <firstname.lastname@example.org>
convSDFtoAP for Atom pair library.
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