Transformations in PubChem - Full Dataset
Authors/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!
March 2025 released as v0.2.0 since the dataset grew by >3000 entries! The stats are:
## 14 March 2025
# Unique Transformation Entries: 10904
# Unique Reactions by CID: 9152
# Unique Reactions by IK: 9139
# Unique Reactions by IKFB: 8574
# Unique NORMAN-SLE Compounds by CID: 8207
# Unique ChEMBL Compounds by CID: 1419
# Unique Compounds (all) by CID: 9267
# Unique Predecessors (all) by CID: 3724
# Unique Successors (all) by CID: 7331
# Range of XlogP Differences: -9.9,10
# Range of Mass Differences: -957.97490813,820.227106427
Notes
Files
PubChem_all_transformations.csv
Files
(15.0 MB)
| Name | Size | Download all |
|---|---|---|
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md5:193734f343f4a8501072078533de6fca
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5.2 MB | Preview Download |
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md5:e02c0c41b7a184a9807fa8c369ea6a4c
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9.8 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)