Published April 17, 2023
| Version PubChemTrans-0.1.5
Dataset
Open
Transformations in PubChem - Full Dataset
Creators
- 1. LCSB, Uni Luxembourg
- 2. NCBI/NLM/NIH
- 3. University of Amsterdam
- 4. StructurePendium Technologies GmbH
Description
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!
Notes
These files are in active development; formats may change in future versions
Files
PubChem_all_transformations.csv
Files
(10.0 MB)
| Name | Size | Download all |
|---|---|---|
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md5:e0a4dd0beae9f2edb3cde2fecd5d1204
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3.6 MB | Preview Download |
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md5:a9269809f88c827e5f3108f94624c20b
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6.4 MB | Preview Download |
Additional details
Related works
- Is derived from
- https://pubchem.ncbi.nlm.nih.gov/ (URL)
- Is supplement to
- 10.1186/s13321-018-0277-8 (DOI)