Hello,
We are working on a project related to surface chemistry and spectroscopy. For this purpose, we want to build a database with chemical structures and related properties. We would prefer using open-source tools because the project is academic in nature. I found the combination of RDKit and PostgreSQL quite promising. What are your thoughts on the best database system for chemical structures?
Thanks,
Julian
There are many database software platforms, and all will be equally good. In particular, PostgreSQL is fine. The main question you need to ask is what database schema is best, given the sort of queries you expect to be using. Will you be searching by fragment? By similarity using a fingerprint? By properties like molecular weight and lipophilicity? Any property you expect to be used in common searches should be saved in a column in the database.
Chris Morris
Dear Chris Morris,
Thank you for your answer. I can learn from it. I expect to search by structural properties (fingerprint, fragment) as well as physical properties. Do you think the combination of PostgreSQL and RDKit is suitable for this task even on the 10^9 scale? Is is suitable for nanomaterials as well?
Best regards,
Julian
Please visit:
https://www.serverwatch.com/guides/what-is-postgresql/
https://www.serverwatch.com/reviews/postgresql-vs-mysql/
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