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. 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 Acknowledgements: ECI team who contributed to related efforts, especially: J. Krier, A. Lai, M. Narayanan, T. Kondic, P. Chirsir, E. Palm, Bashir Mayahi. All contributors to the NORMAN-SLE transformations! March 2025 released as v0.2.0 since the dataset grew by >3000 entries! The stats are: # 10 Sept. 2025 Unique Transformation Entries: 11082Unique Reactions by CID: 9276Unique Reactions by IK: 9263Unique Reactions by IKFB: 8695Unique NORMAN-SLE Compounds by CID: 8345Unique ChEMBL Compounds by CID: 1419Unique Compounds (all) by CID: 9404Unique Predecessors (all) by CID: 3808Unique Successors (all) by CID: 7423Range of XlogP Differences: -12.5,10Range of Mass Differences: -957.97490813,820.227106427