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rdkit nodes (KNIME GmbH)

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KNIME GmbH rdkit nodes
Rdkit Nodes, supplied by KNIME GmbH, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/rdkit+node/rdkit+nodes/pmc12124671-293-6-1
Average 90 stars, based on 1 article reviews

rdkit nodes - by Bioz Stars, 2026-10

90/100 stars

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Article Title: DeTox: an <i>In-Silico</i> Alternative to Animal Testing for Predicting Developmental Toxicity Potential
Article Snippet: .. Calculation of Molecular Fingerprints We used the RDKit node in KNIME to calculate Extended-Connectivity Fingerprints, with a diameter 4 (ECFP4) with 2,048 bits70 and Molecular ACCess System (MACCS) Fingerprints.71 Chemical Space Analysis Our dataset comprised toxic and nontoxic compounds as defined by testing for the overall developmental toxicity collected from the FDA72, TERIS40, and selected articles.54,61 The 142 compounds were investigated by plotting a similarity map generated using OSIRIS DataWarrior Software v.05.02.01.73 The similarity map utilizes a Rubberbanding Forcefield approach, which translates similarity (vertices) between compounds (nodes). ..

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Article Title: Drug repurposing reveals posaconazole as a CYP11A1 inhibitor enhancing anti-tumor immunity
Article Snippet: A KNIME workflow ( ) using RdKit nodes (RDKit: Open-source cheminformatics ( https://www.rdkit.org ) were used to generate 3D conformers of the ligands.

Article Title: Discovery of dual-specificity tyrosine-phosphorylation-regulated kinase 1A (DYRK1A) inhibitors using an artificial intelligence model and their effects on tau and tubulin dynamics.
Article Snippet: Compound structures were standardized with RDKit nodes in KNIME [25], including equalizing formats and molecular conformations.

Article Title: Identification of Optimal Machine Learning Algorithms and Molecular Fingerprints for Explainable Toxicity Prediction Models Using ToxCast/Tox21 Bioassay Data
Article Snippet: All molecular fingerprints were calculated using RDKit ( http://www.rdkit.org/ ) nodes in the KNIME platform.