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?