nam 22 uu 4500 dbt_mods_00067992 10.1186/s13321-025-01094-1 doi dbt_mods_00067992 ger DE-601 rda eng 540 sdnb bibliography OAI Rajan, Kohulan Author aut Institute for Inorganic and Analytical Chemistry Friedrich Schiller University Jena Lessingstr. 8 07743 Jena Germany (DE-588)1245164570 Cheminformatics Microservice V3: a web portal for chemical structure manipulation and analysis Rajan, Kohulan;Chandrasekhar, Venkata;Sharma, Nisha;Kanakam, Sri Ram Sagar;Baensch, Felix;Steinbeck, Christoph 2025-09-23 8 Seiten text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Zweitveröffentlichung Abstract The widespread adoption of open-source cheminformatics toolkits remains constrained by technical implementation barriers, including complex installation procedures, dependency management, and integration challenges. Here, we present Cheminformatics Microservice V3 , a significant update to the existing platform that provides unified programmatic access to cheminformatics libraries, including RDKit, Chemistry Development Kit (CDK), and Open Babel through a RESTful API framework. This latest version features a newly developed, interactive web-based frontend built with React, providing users with an intuitive graphical interface for manipulating and analysing chemical structures. The frontend supports essential cheminformatics operations, including structure editing, PubChem database integration, batch molecular processing, and standardised InChI/RInChI identifier generation. The microservice V3 addresses critical accessibility barriers in computational chemistry by providing researchers with immediate access to analytical tools, eliminating the need for specialised technical expertise or complex software installations. This approach facilitates reproducible research workflows and broadens the utilisation of cheminformatics methodologies across interdisciplinary research communities. The platform is publicly accessible at https://app.naturalproducts.net , and the complete source code and documentation are available on GitHub. Scientific contribution Cheminformatics Microservice V3 aims to provide easily accessible and reproducible cheminformatics tools. This latest version introduces a unified, web-based interface that significantly enhances user accessibility to open-source cheminformatics toolkits. By making the web application and API endpoints freely available, along with fully open and well-documented source code, we aim to eliminate barriers to use, encourage community-driven development, and foster an environment of collaboration and innovation. Graphical Abstract CDK RDKit Open Babel Cheminformatics Toolkits Microservice Web application article Chandrasekhar, Venkata Author aut Institute for Inorganic and Analytical Chemistry Friedrich Schiller University Jena Lessingstr. 8 07743 Jena Germany (DE-588)1354528492 Sharma, Nisha Author aut Institute for Inorganic and Analytical Chemistry Friedrich Schiller University Jena Lessingstr. 8 07743 Jena Germany (DE-588)1354541243 Kanakam, Sri Ram Sagar Author aut Institute for Inorganic and Analytical Chemistry Friedrich Schiller University Jena Lessingstr. 8 07743 Jena Germany (DE-588)1359886214 Baensch, Felix Author aut Beilstein-Institut Zur Förderung Der Chemischen Wissenschaften Trakehner Straße 7-9 60487 Frankfurt Am Main Germany Steinbeck, Christoph Author aut Institute for Inorganic and Analytical Chemistry Friedrich Schiller University Jena Lessingstr. 8 07743 Jena Germany (DE-588)128763922 Friedrich-Schiller-Universität Jena Chemisch-Geowissenschaftliche Fakultät host institution his 17:1:142 J Cheminform Technische Universität Ilmenau, Universitätsbibliothek Journal of cheminformatics 1758-2946 dbt_mods_00056074 https://www.db-thueringen.de/receive/dbt_mods_00067992 object in context https://www.db-thueringen.de/servlets/MCRFileNodeServlet/dbt_derivate_00069410/13321_2025_Article_1094.pdf raw object https://www.db-thueringen.de/rsc/thumbnail/dbt_mods_00067992.png preview https://www.db-thueringen.de/receive/dbt_mods_00067992 uri