Transformations in PubChem - Full Dataset (Q6705685)
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Dataset published at Zenodo repository.
| Language | Label | Description | Also known as |
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| default for all languages | No label defined |
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| English | Transformations in PubChem - Full Dataset |
Dataset published at Zenodo repository. |
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This is an archive of the data contained in the "Transformations" section in PubChem for integration into patRoon and other workflows. For further details see the ECI GitLab site: README and main "tps" folder. Credits: Concepts: E Schymanski, E Bolton, J Zhang, T Cheng; Code (in R): E Schymanski, R Helmus, P Thiessen Transformations: E Schymanski, J Zhang, T Cheng and many contributors to various lists! PubChem infrastructure: PubChem team Reaction InChI (RInChI) calculations (v1.0): Gerd Blanke (previous versions of these files) Acknowledgements: ECI team who contributed to related efforts, especially: J. Krier, A. Lai, M. Narayanan, T. Kondic, P. Chirsir, E. Palm. All contributors to the NORMAN-SLE transformations!
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2 April 2024
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PubChemTrans-0.1.9
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