Copyright © 2018, Molsoft LLC
Oct 18 2018
We construct fingerprint by enumerating linear and some non-linear fragments plus some information about rings. Atoms type mapping varies depending on the chain/fragment size. All this hashed into counted or non-counted vector. (counted are mostly used in prediction models)
For the chemical distance/similarity and clustering the default fingerprint type type is 1. Length: 1536 Max linear chain length: 6 Atom typing depends on the chain length.
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