R4A_StructureHarmonisation_IDgenerator
This workflow reads structural information from sdf and creates harmonised InChiKeys for which unique Identifiers are generated.
Counter Ions: Counter Ions are identified and only retained, when they are of physiological relevance in the aqueous test solution. (e.g. Sodium, Clorine, Acetate counterions are removed. Lithium, Antimony, e.g. are retained)
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.
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.
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.
The REMEDi4ALL project has received funding from the European Union’s Horizon Europe Research & Innovation programme under grant agreement No 101057442.
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