Card and table view for molecules

[cryos]

Previous work featured a card view: and a table view: We need some equivalents for displaying results to searches, and should look at possibilities for 3D structures that summarize a sequence of results. I think we need to think about this for the single page interface, and also what we can do within Jupyter.

[cryos]

Some high level items we need to work on to get to views like this;

• [ ] Search capabilities on mass, inchi, smiles, name, etc
• [x] Creating a 2D representation on ingestion, at least for "small" molecules
• [x] Using/showing the 2D representation in the card/table view
• [x] Cards featuring the molecule name, formula, mass, code, energy, ...
• [x] Detail view that shows name/formula as a title, then 3D view, more details below the view

We can use this as a tracker, and get some of this added into the single page application/server. I would like to see listings of my molecules/calculations and the public/shared ones. Should add capabilities for starring, sharing, etc.

[cryos]

Overview of calculations consider code name, version (brackets), theory (functional if DFT), basis set, energy. Task type, i.e. energy, optimization, etc along with the SVG on the left ideally.

[cryos]

So @cjh1 and @alesgenova this has a number of the high level things I was hoping for basic search above. In addition I would like to see:

• [x] Link from calculations to their parent molecules
• [x] Listing of all calculations for a molecule
• [x] Download links for both to get XYZ, CJSON, CML, SDF data

[alesgenova]

@cryos The first two items have just been done in https://github.com/OpenChemistry/mongochemclient/pull/122

[cryos]

Don't forget my download links @alesgenova!

[alesgenova]

Download links added by https://github.com/OpenChemistry/mongochemclient/pull/128 Closing this issue!