Transformations in PubChem - Full Dataset
This is an archive of the data contained in the "Transformations" section in PubChem for integration into patRoon and other workflows.
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!