Computational Repository Server

One part of the Open Chemistry “umbrella” has been a server component to collect calculations, either for yourself, a workgroup / department, or to share on the web (e.g, posting all the data from my research group).

We created an ad-hoc version of this for the Pitt Quantum Repository, e.g. here’s a page for a compound:

You can also search by name, e.g.

I’m curious about whether this seems useful to others, and what kinds of features they’d want to see, e.g.

  • a command-line script to “ingest” files on your workstation or server
  • optionally a way to upload files onto the server
  • a way to browse by molecule (e.g, render SVG images with RDKit depiction)
  • a molecule details page (e.g. PQR | Aspirin)
  • a way to show multiple calculations for the same molecule (e.g., different methods, vibrations, spectra, etc.)
  • a sketcher to search by molecule or similarity / substructure
  • a way to search by name, properties, etc.
    etc. (obviously it is easy to come up with many possible features)

Thoughts? Opinions? Similar programs / servers?

Is Docker still a useful deploy mechanism?

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Bump… Any opinions on this?


* In similar token as NIST’s StRD data here about statistics.