Presentation highlights challenges in cheminformatics, including data interoperability and complex chemical structures, suggesting open-source software as a solution.
Despite technological progress, there are still significant challenges in cheminformatics, such as the interoperability of chemical structures across different chemical structure formats and software vendors, or the handling of chemically modified biologic macromolecules. In this presentation, some challenges which may not be so prominent on people's radar are discussed: UnFAIR chemical data Chemical representation of more complex compounds When the chemical graph is not sufficient Open-source software Cheminformatics in 'non-classic' environments
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Thomas Doerner (2025) studied this question.
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