PittQuantumRepository

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Due to lack of maintenance, the codebase has become outdated. I was unable to build it as is on Ubuntu 22.04. This PR has the minimal changes I needed to...

amCap1712

Some searches that I perform lead to errors. I can successfully search for: spir hexane aspirin d-glucose I can't search for: spiro cyclohexane glucose d glucose butyl I thought it...

Maxwellfire

Check Web Accessibility

8

We need to check for web accessibility: http://wave.webaim.org http://achecker.ca/checker/ http://www.cynthiasays.com http://fae20.cita.illinois.edu Anecdotally, a visually impaired staff member said the font size was "small" but was able to increase it easily.

ghutchis

Footer text is not visible due to overlap with the molecule viewer container. It is due to 175px margin for `canvas` and `viewer_3Dmoljs` class. Removing the margin fixed the issue...

gaursagar

Fixes #86 Just added those tabs. Their implementation is yet to be added.

rtgdk

Add button to view dipole vector

4

Next to the dipole moment property, there should be a small button to toggle viewing the dipole moment vector: glviewer.addArrow({end: new $3Dmol.Vector3(1.0, 2.0, 3.0), color: "black", wireframe: false}); The components...

ghutchis

Add "Ball and Stick" Render option

4

The new default rendering style should be with balls and sticks: http://3dmol.csb.pitt.edu/viewer.html?url=http://3dmol.csb.pitt.edu/tests/test_structs/benzene.sdf&type=sdf&style=stick:radius~0.15;sphere:radius~0.4 or.. http://3dmol.csb.pitt.edu/viewer.html?url=https://pqr.pitt.edu/static/data/mol2/WQ/WQLVFSAGQJTQCK-VKROHFNGSA-N.mol2&style=stick:radius~0.1;sphere:radius~0.35&surface=opacity:0.7;colorScheme:whiteCarbon

ghutchis

This semester we will have the first batch of new calculation levels. Right now, all molecules are computed using PM7. Soon we'll need to show different properties (and error bars)...

ghutchis

Right now, we have "Simple" and "Detailed" property views. We should add "tabs" for more (eventual) options: - Simple - Detailed - Vibrations - Orbitals (not yet ready) ... (more...

ghutchis

Once the sketcher is implemented, I'd like to see an interface to contribute molecules: - Sketch a molecule and save the SMILES or InChI or Molfile on-disk to be queued....

ghutchis