Copyright © 2020, Molsoft LLC
Apr 29 2022
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.
|Copyright© 1989-2020, Molsoft,LLC - All Rights Reserved. Copyright© 1989-2020, Molsoft,LLC - All Rights Reserved. This document contains proprietary and confidential information of Molsoft, LLC. The content of this document may not be disclosed to third parties, copied or duplicated in any form, in whole or in part, without the prior written permission from Molsoft, LLC.|