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: …

The InChI (International Chemical Identifier) standard stands as a cornerstone in chemical informatics, facilitating the structure-based identification and exchange of chemical compounds across various platforms and databases. The InChI as unique canonical line notation has made chemical structures searchable in the internet on a broad scale. The largest repositories working with InChIs contain more than 1 billion structures. Central to the functionality of InChI is its codebase, which orchestrates a series of int…

The InChI standard facilitates chemical compound identification across platforms, with v1.07 fixing numerous issues and enhancing transparency via GitHub. This update aims to better represent molecular inorganic compounds, addressing previous limitations.

The InChI (International Chemical Identifier) standard stands as a cornerstone in chemical informatics, facilitating the structure-based identification and exchange of chemical compounds across various platforms and databases. The InChI as a unique canonical line notation has made chemical structures searchable on the internet at a broad scale. The largest repositories working with InChIs contain more than 1 billion structures. Central to the functionality of the InChI is its codebase, which orchestrates a series …

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…