Publications

Peer-reviewed research

25 publications · 2,397 citations

2026

  1. COCONUT 2.0: The Collection of Open Natural Products Database

    VC S Nainala, K. Rajan, N. Sharma, et al.

    Planta Medica 2026 0 citations

2025

  1. Cheminformatics Microservice V3: a web portal for chemical structure manipulation and analysis

    K. Rajan, Venkata Chandrasekhar, Nisha Sharma, et al.

    Journal of Cheminformatics 2025 3 citations

  2. MARCUS: Molecular Annotation and Recognition for Curating Unravelled Structures

    K. Rajan, V. Weißenborn, Laurin Lederer, et al.

    Digital Discovery 2025 2 citations

  3. Comparative Analysis of Chemical Structure String Representations for Neural Machine Translation

    K. Rajan, A. Zielesny, C. Steinbeck

    International Conference on Artificial Neural Networks 2025 1 citation

2024

  1. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database

    Venkata Chandrasekhar, K. Rajan, S. S. Kanakam, et al.

    Nucleic Acids Research 2024 156 citations

  2. Advancements in hand-drawn chemical structure recognition through an enhanced DECIMER architecture

    K. Rajan, Henning Otto Brinkhaus, A. Zielesny, C. Steinbeck

    Journal of Cheminformatics 2024 11 citations

  3. STOUT V2.0: SMILES to IUPAC name conversion using transformer models

    K. Rajan, A. Zielesny, C. Steinbeck

    Journal of Cheminformatics 2024 7 citations

2023

  1. Artificial Intelligence For Natural Product Drug Discovery

    M. Mullowney, Katherine R. Duncan, S. Elsayed, et al.

    Nature reviews. Drug discovery 2023 400 citations

  2. DECIMER.ai: an open platform for automated optical chemical structure identification, segmentation and recognition in scientific publications

    K. Rajan, Henning Otto Brinkhaus, M. Agea, et al.

    Nature Communications 2023 91 citations

  3. Open data and algorithms for open science in AI-driven molecular informatics.

    Henning Otto Brinkhaus, K. Rajan, J. Schaub, et al.

    Current Opinion in Structural Biology 2023 30 citations

  4. Cheminformatics Microservice: unifying access to open cheminformatics toolkits

    Venkata Chandrasekhar, Nisha Sharma, J. Schaub, et al.

    Journal of Cheminformatics 2023 11 citations

  5. Author Correction: DECIMER.ai: an open platform for automated optical chemical structure identification, segmentation and recognition in scientific publications

    K. Rajan, Henning Otto Brinkhaus, M. Agea, et al.

    Nature Communications 2023 2 citations

2022

  1. SELFIES and the future of molecular string representations

    Mario Krenn, Qianxiang Ai, Senja Barthel, et al.

    Patterns 2022 279 citations

  2. DECIMER-hand-drawn molecule images dataset

    Henning Otto Brinkhaus, A. Zielesny, C. Steinbeck, K. Rajan

    Journal of Cheminformatics 2022 24 citations

  3. RanDepict: Random chemical structure depiction generator

    Henning Otto Brinkhaus, K. Rajan, A. Zielesny, C. Steinbeck

    Journal of Cheminformatics 2022 16 citations

2021

  1. DECIMER 1.0: deep learning for chemical image recognition using transformers

    K. Rajan, A. Zielesny, C. Steinbeck

    Journal of Cheminformatics 2021 83 citations

  2. DECIMER-Segmentation: Automated extraction of chemical structure depictions from scientific literature

    K. Rajan, Henning Otto Brinkhaus, Maria Sorokina, et al.

    Journal of Cheminformatics 2021 33 citations

  3. Performance of chemical structure string representations for chemical image recognition using transformers

    K. Rajan, C. Steinbeck, A. Zielesny

    Digital Discovery 2021 14 citations

  4. Molecule Set Comparator (MSC): a CDK-based open rich‐client tool for molecule set similarity evaluations

    K. Rajan, Jan-Mathis Hein, C. Steinbeck, A. Zielesny

    Journal of Cheminformatics 2021 1 citation

  5. DARLING: Deep leARning for chemicaL Information processinG

    K. Rajan

    2021 0 citations

  6. DECIMER V1.0 Datasets

    K. Rajan

    2021 0 citations

2020

  1. COCONUT online: Collection of Open Natural Products database

    Maria Sorokina, Peter Merseburger, K. Rajan, et al.

    Journal of Cheminformatics 2020 557 citations

  2. DECIMER: towards deep learning for chemical image recognition

    K. Rajan, A. Zielesny, C. Steinbeck

    Journal of Cheminformatics 2020 93 citations

  3. A review of optical chemical structure recognition tools

    K. Rajan, Henning Otto Brinkhaus, A. Zielesny, C. Steinbeck

    Journal of Cheminformatics 2020 70 citations

  4. STOUT: SMILES to IUPAC names using neural machine translation

    K. Rajan, A. Zielesny, C. Steinbeck

    Journal of Cheminformatics 2020 56 citations

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