About
The SmartChemist server shall enable anyone to competently and adequatly discuss the chemistry of molecules.
This is done by matching common substructures and highlighting them including their (trivial) names.
The substructures highlighted are common functional groups, small (hetero)cycles and some biologically relevant molecules.
As always, there are multiple different resources we used to build the SmartChemist, namely RDKit for the
cheminformatics platform to enable doing this completely open source, a publication of Ihlenfeldt et. al.
and the SMARTS examples page of the Daylight page
as a starting point for common functional groups (heavily altered) and Pubchem which was used to automatically
extract names of (hetero)cycles.
The SmartChemist is the brain child of Torben Gutermuth (main Developer, Pattern Generation),
Dr.Jochen Sieg (Developer), Dr.Patrick Penner (Early Planning) and Dr.Uschi Dolfus (Tester and Creative Mind) and was developed during their respective
times as PhD student in the group of Matthias Rarey in Hamburg.
- DayLight SMARTS Examples. Website
- RDKit: Open-source cheminformatics. Website
- Judson, P. N., Ihlenfeldt, W. D., Patel, H., Delannée, V., Tarasova, N., & Nicklaus, M. C. (2020). Adapting CHMTRN (chemistry translator) for a new use. Journal of chemical information and modeling, 60(7), 3336-3341. Publication
A complete list of dependencies and their licenses can be found in the respective source code repositories: Backend Frontend
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