Hi,
Just like, there exists an x-ray crystal structure database RCSB protein data bank for proteins & enzymes and Cambridge crystallographic data center for finding metal-organic framework x-ray structures. I am not aware if there exists x-ray crystal structure database for molecular covalent organic cages.
I would be extremely grateful if someone provides me the information for the same.
Thanks in advance!
Hi,
No separate database exists for molecular covalent organic cages and everything is stored under CCDC.
Dear Shakir Ali Siddiqui thank you for asking this interesting technical question. I fully agree with Firoz Shah Tuglak Khan in that there is no separate database for crystal structures of molecular covalent organic cages. All organic crystal structures are normally deposited at the Cambridge Crystallographic Data Center (CCDC).
In this context please also have a look at the following very interesting articles:
Machine Learning for Organic Cage Property Prediction
https://emmc.info/wp-content/uploads/2019/07/EMMC_KJELFS_CASESTUDY.pdf
(see attached pdf file)
and
High-throughput discovery of organic cages and catenanes using computational screening fused with robotic synthesis
https://www.nature.com/articles/s41467-018-05271-9.pdf?origin=ppub
(also attached)
I hope this helps. Good luck with your research and best wishes, Frank Edelmann
Thank you, Frank T. Edelmann and Firoz Shah Tuglak Khan for such informative answers.
I got to know that we can find these crystal structure at CCDC but there, I was able to find only Metal-Organic Cage not the pure Organic ones. Therefore, I am concerned about finding Pure Organic ones.
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