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NIST-ISODB / isodb-library

Mirror of the NIST ISODB API (https://adsorption.nist.gov/isodb)
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How to get a cif file of a specific adsorbent, via hash key or some other identifiers? #12

Closed zhangshd closed 7 months ago

danieleongari commented 7 months ago

Hi @zhangshd the CIF-to-adsorbent mapping is not a trivial operation that is supported for the whole NIST-ISODB database. For MOF adsorbents we investigated a solution to the problem in this pubblication: https://pubs.acs.org/doi/abs/10.1021/acs.jced.1c00958 (open-access preprint: https://doi.org/10.26434/chemrxiv-2021-gs0wj-v3)

zhangshd commented 7 months ago

Hi @zhangshd the CIF-to-adsorbent mapping is not a trivial operation that is supported for the whole NIST-ISODB database. For MOF adsorbents we investigated a solution to the problem in this pubblication: https://pubs.acs.org/doi/abs/10.1021/acs.jced.1c00958[ ](https://www.sci-hub.ee/10.1021/acs.jced.1c00958) (open-access preprint: https://doi.org/10.26434/chemrxiv-2021-gs0wj-v3)

Thank you @danieleongari, this is a very meaningful work. I learned a lot in this paper.