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1 - 6 of 6 search results for `download of the exact dataset`

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  2. https://blogs.ch.cam.ac.uk/pmr/2007/10/22/open-notebook-nmr-cont/feed/…

    https://blogs.ch.cam.ac.uk/pmr/2007/10/22/open-notebook-nmr-cont/feed/index.xml
    17 Jan 2022: uk/blogs/murrayrust/?p=710#comment-1053 Peter, all that is needed to perform the calculations for comparison using the ACD/Labs NMR predictors is a download of the exact dataset ... Thanks pPeter, all that is needed to perform the calculations for

  3. Open Notebook NMR – cont | petermr's blog

    https://blogs.ch.cam.ac.uk/pmr/2007/10/22/open-notebook-nmr-cont/
    17 Jan 2022: We are now close to releasing the first results of the calculations – at present 300+ molecules. ... Peter, all that is needed to perform the calculations for comparison using the ACD/Labs NMR predictors is a download of the exact dataset Christoph

  4. Open Notebook NMR : the act of discovery | petermr's blog

    https://blogs.ch.cam.ac.uk/pmr/2007/10/23/open-notebook-nmr-the-act-of-discovery/
    17 Jan 2022: Christoph Steinbeck (NMRShiftDB) is visiting today. This highlights the problem of the process of discovery. ... Says:. Peter, all that is needed to perform the calculations for comparison using the ACD/Labs NMR predictors is a download of the exact

  5. petermr's blog | A Scientist and the Web | Page 154

    https://blogs.ch.cam.ac.uk/pmr/page/154/
    17 Jan 2022: Says:. Peter, all that is needed to perform the calculations for comparison using the ACD/Labs NMR predictors is a download of the exact dataset Christoph provided to you (we have ... I now download them, aggregate them and repurpose them. What is the

  6. petermr's blog | A Scientist and the Web | Page 153

    https://blogs.ch.cam.ac.uk/pmr/page/153/
    17 Jan 2022: The QM calculation took a number of weeks to perform on the dataset of 23475 structures on a cluster of computers. ... Peter, all that is needed to perform the calculations for comparison using the ACD/Labs NMR predictors is a download of the exact

  7. Open Notebook NMR: Commercial re-use of data? | petermr's blog

    https://blogs.ch.cam.ac.uk/pmr/2007/10/23/open-notebook-nmr-commercial-re-use-of-data/
    17 Jan 2022: Peter, all that is needed to perform the calculations for comparison using the ACD/Labs NMR predictors is a download of the exact dataset Christoph provided to you (we have already ... The QM calculation took a number of weeks to perform on the dataset

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