R4A_​StructureHarmonisation_​IDgenerator

<p>R4A_StructureHarmonisation_IDgenerator<br><br>This workflow reads structural information from sdf and creates harmonised InChiKeys for which unique Identifiers are generated.<br>Counter Ions: Counter Ions are identified and only retained, when they are of physiological relevance in the aqueous test solution. (e.g. Sodium, Chlorine, Acetate counterions are removed. Lithium, Antimony, e.g. are retained)<br>Stereochemistry: All enantiomeres of the same chemical scaffold are considered unique. Nevertheless, they will share a common prefix of the generated Identifier to facilitate identification.<br>Mixtures and Drug Combinations: Drug combinations and mixtures will receive both a unique identifier as combination, and a unique identifier for each of the individual components.<br>The data in the files are Fraunhofer ITMP and Karolinska Institute's inhouse sets of the Specs Repurposing Library ( https://www.specs.net/pdf/SPECS-factsheet-repurposing%20library.pdf). This workflow is part of the data harmonisation pipeline developed in the Remedi4all project. <br>The REMEDi4ALL project has received funding from the European Union’s Horizon Europe Research &amp; Innovation programme under grant agreement No 101057442.</p>