History/Project navigation ideas

Projects refer to a collection of saved sessions that are linked to each other in some way, and can be navigated in some meaningful way.

Example use-case

I want to investigate a particular compound from the graph network, so I create a new node from the first initial project node.

Here’s a screenshot of what that session might look like statically:

Open

With the compound I want to look at in blue.

I then want to run two different calculations on that compound to predict what they might look like in 3D – so I create two branches, one for each calculation. Here’s what that might look like, represented as a graph.

Open

It’s easy to see how this could soon get really complicated, and maybe difficult to navigate. One idea to simplify, or think about the problem, is to think of the project in the context of a graph network. For example:

Another interesting concept may be to have algorithms on the back-end that auto-create these graphs.

Examples of auto-linking:

• all calculations on a single compound from the graph network start from one node describing that compound

• all compounds from the graph network that come from a single vector on a starting compound come from a node describing that vector

• all vectors from a molecule come from a node describing the initial hit

• all of the initial hits come from a node describing their site

…and so on. The graph network branch for that scenario might look something like this, with sites in green, vectors in purple, compounds in pink, and predictions in blue:

A nice implementation of this for javascript (front-end) exists here.