-
As discussed during the developers week, we would probably benefit by adding a requirement for metadata when submitting OpenFF jobs to QCArchive. The required metadata could include:
* `dataset.metad…
-
Hi! I'm trying to develop a WebApp which carries out some preprocessing of a protein structure downloaded from PDB to prepare it for MD runs and would like to take advantage of ngl's visualization cap…
-
@mwinokan to verify if the observation shorthand e.g. x0152a works, and assign dev as necessary
-
Recent versions of three.js (since r112) have enabled a proper linear color workflow. I'm working on implementing that; I have most of the core color management working using the recommendations in Do…
garyo updated
2 months ago
-
Plotly.js [v2.28.0](https://github.com/plotly/plotly.js/releases/tag/v2.28.0) added support for `virtual-webgl`, which allows you to put arbitrarily many WebGL-based graphs on a single page, as oppose…
-
Original slack thread: https://asapdiscovery.slack.com/archives/C05CYLPSD5L/p1697710819367459
More details in replies below:
-
Hey all, This is working great so far. Except that my models are coarse-grained, so the bonds that come out from automatic assignment are not correct.
I have the topology information, so I can prov…
-
Ticket #502 adds compound-id (and other stuff?) to the downloaded CSV file.
For compounds from vector selector, also include the compound-id.
-
I installed weas-widget in colab as:
!pip install weas-widget
Then run:
from ase.build import molecule
from weas_widget import WeasWidget
atoms = molecule("H2O")
viewer = WeasWidget()
viewer.…
-
I'm trying to upgrade `panel-chemistry` to Panel 1.0 in [#41](https://github.com/awesome-panel/panel-chemistry/pull/41) and I cannot get it working. I see the following 2 issues when I serve the `test…