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SSIPTools: Software and Methodology for Surface Site Interaction Point (SSIP) Approach and Applications.

Accepted version
Peer-reviewed

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Authors

Williamson, Mark J 
Nikolov, Teodor 
Hunter, Christopher  ORCID logo  https://orcid.org/0000-0002-5182-1859

Abstract

We present the SSIPTools suite of programs. SSIPTools is a collection of software modules enabling the use of the Surface Site Interaction Point (SSIP) molecular descriptors, used for the modeling of noncovalent interactions in neutral organic molecules. It contains an implementation of the workflow for the generation of the SSIP descriptors, as well as the Functional Group Interaction Profiles (FGIPs) and Solvent Similarity Indexes (SSIs) applications, based on the SSIMPLE (Surface Site Interaction model for the Properties of Liquids at Equilibria) approach.

Description

Keywords

Journal Title

J Chem Inf Model

Conference Name

Journal ISSN

1549-9596
1549-960X

Volume Title

Publisher

American Chemical Society (ACS)

Rights

All rights reserved
Sponsorship
Engineering and Physical Sciences Research Council (EP/K025627/2)
Engineering and Physical Sciences Research Council (EP/M506485/1)
Engineering and Physical Sciences Research Council (EP/M506485/1)