Cheminformatics and Computational Metabolomics

Cheminformatics and Computational Metabolomics

Friedrich-Schiller-University, Jena, Germany

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Author: Kohulan Rajan

Sherlock—A Free and Open-Source System for the Computer-Assisted Structure Elucidation of Organic Compounds from NMR Data

6 Feb,2023 Kohulan Rajan

The structure elucidation of organic molecules through 1D and 2D nuclear magnetic resonance (NMR) data analysis is a potentially challenging, …

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MORTAR: a rich client application for in silico molecule fragmentation

3 Jan,2023 Kohulan Rajan

Our new article published today in the Journal of Cheminformatics talks about an open software project that supports workflows of …

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Scaffold Generator: a Java library implementing molecular scaffold functionalities in the Chemistry Development Kit (CDK)

10 Nov,2022 Kohulan Rajan

Our new article published today in the Journal of Cheminformatics talks about a new Java library called Scaffold Generator. Scaffold …

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DECIMER gets featured in Digital Discovery journal

20 May,2022 Kohulan Rajan
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DECIMER.ai released

20 May,2022 Kohulan Rajan

As a further step toward automating the chemical literature mining process, We have relaunched our web application on https://decimer.ai! DECIMER is …

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Surge: a fast open-source chemical graph generator

23 Apr,2022 Kohulan Rajan

Our new article published today in the Journal of Cheminformatics reports on the development of surge, a chemical structure generator …

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

2 Feb,2022 Kohulan Rajan

Our new article published in the Journal of Digital Discovery describes the importance and the improvements one can achieve when …

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News

  • Sherlock—A Free and Open-Source System for the Computer-Assisted Structure Elucidation of Organic Compounds from NMR Data
  • MORTAR: a rich client application for in silico molecule fragmentation
  • Scaffold Generator: a Java library implementing molecular scaffold functionalities in the Chemistry Development Kit (CDK)
  • DECIMER gets featured in Digital Discovery journal
  • DECIMER.ai released

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