Sheffield Chemoinformatics

 

 

About the nodes

These nodes have been developed by members of the Chemoinformatics Research Group (CISRG) at the Information School of the University of Sheffield, as part of various projects and collaborations. This collection will serve as a general repository for all published KNIME nodes related to the group.

Currently, the nodes are generally geared towards the principles of de novo design, utilising the Reaction Vector principle. It is hoped that this collection will serve as an inspiration for those concerned with molecular design in its various forms, as it provides a free, open-source implementation of a synthetically feasible, fully featured structure generation tool with optimisation capability. To make things simpler, we also bundle the H2 Database driver for seamless, file-based SQL handling.

The current set of nodes provides functionality for Multiobjective Scoring by Pareto Ranking methods or Desirability scores as well as the aforementioned Structure Generation using Reaction Vectors, and the related Reaction Sequence Vectors. Tools for the creation of both forms are also presented

If you have any questions or identified any bugs then please report these to the forum  and we will endeavour to reply as soon as possible.

Installing the nodes

TODO: Community link, see Lilly's version.

Source Code

The source code can be accessed at https://anonymous:knime@community.knime.org/svn/nodes4knime/trunk/org.cisrg.

License

The Regent Court nodes are released under BSDv3.

This software contains unmodified binary redistributions for H2 database engine (http://www.h2database.com), which is dual licensed and available under a modified version of the MPL 1.1 (Mozilla Public License) or under the (unmodified) EPL 1.0 (Eclipse Public License). An original copy of the license agreement can be found at: http://www.h2database.com/html/license.html , or summarised in H2LICENSE.TXT

 

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