S7: Workflows for cheminformatics

Workflows for cheminformatics with interoperability between chemistry toolkits
Tim Dudgeon, Informatics Matters Ltd
PRESENTING AUTHOR: 

Tim Dudgeon

INSTITUTION / COMPANY : 

Informatics Matters Ltd

POSITION: 

CEO

ABSTRACT CONTENT / DETAILS: 

Today there are a number of cheminformatics toolkits available, with open source ones like RDKit and Chemistry Development Kit having entered the mainstream as viable alternatives to commercial ones. Traditionally these have been treated as either/or choices which reinforces the siloed mentality that often prevails and inhibits utilising the areas in which individual toolkits shine.

We will describe our new application, the Squonk Computational Notebook, that breaks down these barriers by allowing workflows to be assembled using multiple cheminformatics toolkits. Doing so allows the unique and differentiating features of each toolkit to be utilised and provides a "best of breed" approach that starts to break down the traditional siloes.

This talk will illustrate some of the approaches used to obtain this interoperability, the benefits in doing so and some of the limitations that still need to be addressed.