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Published April 17, 2023 | Version PubChemTrans-0.1.5
Dataset Open

Transformations in PubChem - Full Dataset

  • 1. LCSB, Uni Luxembourg
  • 3. University of Amsterdam
  • 4. StructurePendium Technologies GmbH


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.


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!


These files are in active development; formats may change in future versions



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Related works

Is derived from (URL)
Is supplement to
10.1186/s13321-018-0277-8 (DOI)