COCONUT online: collection of open natural products database M Sorokina, P Merseburger, K Rajan, MA Yirik, C Steinbeck Journal of Cheminformatics 13 (1), 2, 2021 | 339 | 2021 |
SELFIES and the future of molecular string representations M Krenn, Q Ai, S Barthel, N Carson, A Frei, NC Frey, P Friederich, ... Patterns 3 (10), 2022 | 105 | 2022 |
DECIMER: towards deep learning for chemical image recognition K Rajan, A Zielesny, C Steinbeck Journal of Cheminformatics 12 (1), 65, 2020 | 71 | 2020 |
Artificial intelligence for natural product drug discovery MW Mullowney, KR Duncan, SS Elsayed, N Garg, JJJ van der Hooft, ... Nature Reviews Drug Discovery 22 (11), 895-916, 2023 | 64 | 2023 |
A review of optical chemical structure recognition tools K Rajan, HO Brinkhaus, A Zielesny, C Steinbeck Journal of Cheminformatics 12, 1-13, 2020 | 57 | 2020 |
DECIMER 1.0: deep learning for chemical image recognition using transformers K Rajan, A Zielesny, C Steinbeck Journal of Cheminformatics 13, 1-16, 2021 | 53 | 2021 |
STOUT: SMILES to IUPAC names using neural machine translation K Rajan, A Zielesny, C Steinbeck Journal of Cheminformatics 13 (1), 34, 2021 | 46 | 2021 |
DECIMER-segmentation: automated extraction of chemical structure depictions from scientific literature K Rajan, HO Brinkhaus, M Sorokina, A Zielesny, C Steinbeck Journal of Cheminformatics 13, 1-9, 2021 | 18 | 2021 |
DECIMER—hand-drawn molecule images dataset HO Brinkhaus, A Zielesny, C Steinbeck, K Rajan Journal of Cheminformatics 14 (1), 36, 2022 | 15 | 2022 |
DECIMER.ai: an open platform for automated optical chemical structure identification, segmentation and recognition in scientific publications K Rajan, HO Brinkhaus, MI Agea, A Zielesny, C Steinbeck | 14 | 2023 |
Open data and algorithms for open science in AI-driven molecular informatics HO Brinkhaus, K Rajan, J Schaub, A Zielesny, C Steinbeck Current Opinion in Structural Biology 79, 102542, 2023 | 10 | 2023 |
Performance of chemical structure string representations for chemical image recognition using transformers K Rajan, C Steinbeck, A Zielesny Digital Discovery 1 (2), 84-90, 2022 | 10 | 2022 |
RanDepict: Random chemical structure depiction generator HO Brinkhaus, K Rajan, A Zielesny, C Steinbeck Journal of Cheminformatics 14 (1), 31, 2022 | 8 | 2022 |
Molecule Set Comparator (MSC): a CDK-based open rich‐client tool for molecule set similarity evaluations K Rajan, JM Hein, C Steinbeck, A Zielesny Journal of Cheminformatics 13, 1-5, 2021 | 1 | 2021 |
Advancements in Hand-Drawn Chemical Structure Recognition through an Enhanced DECIMER Architecture K Rajan, HO Brinkhaus, A Zielesny, C Steinbeck | | 2024 |
Cheminformatics Microservice: unifying access to open cheminformatics toolkits V Chandrasekhar, N Sharma, J Schaub, C Steinbeck, K Rajan Journal of Cheminformatics 15 (1), 98, 2023 | | 2023 |
Author Correction: DECIMER. ai: an open platform for automated optical chemical structure identification, segmentation and recognition in scientific publications K Rajan, HO Brinkhaus, MI Agea, A Zielesny, C Steinbeck nature communications 14, 2023 | | 2023 |
Digital Discovery K Rajan | | 2022 |
DARLING: Deep leARning for chemicaL Information processinG K Rajan Dissertation, Jena, Friedrich-Schiller-Universität Jena, 2021, 2021 | | 2021 |
The DECIMER (Deep lEarning for Chemical IMagE Recognition) project K Rajan, HO Brinkhaus, A Zielesny, C Steinbeck | | |