avogadrolibs
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OpenChemistry
Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
**Avogadro version: (please complete the following information from the About box):** - Avogadrolibs: 1.98.0-eed1ba848a8bbae6d50205eda16e1046a760e36e - Qt: 5.15.2 GCC 64-bit **Desktop version: (please complete the following information):** - OS: Ubuntu -...
It could be a good add if Avogadro could import trajectories from PDB files. The old Avogadro had this feature, but it does not seem present/working in Avogadro 2. Similar...
Currently Avogadro supports creating and displaying single, double, and triple bonds. It would be nice to extend this to higher bond orders – up to 6/sextuple is known – to...
It would be great to add back dashed bonds, for example for aromatic bonds. In 3dmol, this is simply done with a few cylinder segments: https://github.com/3dmol/3Dmol.js/pull/641
Geometry optimization should have a progress bar and allow users to cancel (e.g., set a variable to true and exit the loop)
Originally described in the forums in thread [#4995](https://discuss.avogadro.cc/t/challenges-with-python-extensions/4995). **Avogadro version: (please complete the following information from the About box):** - Avogadrolibs: 1.98.1 - Qt: 5.15.2 **Desktop version: (please complete the...
Some general settings: - [ ] User-interface language - [ ] Indexing from 0 or 1 (atoms, bonds, orbitals, etc.) - [ ] Element colours - [ ] Scroll wheel/gesture...
**Avogadro version: (please complete the following information from the About box):** - Avogadrolibs: 1.98.1 - Qt: 5.15.12 **Desktop version: (please complete the following information):** - OS: OpenSUSE Tumbleweed - Version...
It would be useful to add more kinds of rotations / transformations: https://github.com/smparker/orient-molecule Perhaps this could initially be a good Python plugin script... - **rotations** - about a cartesian axis...
Some orbitals or electron density are diffuse and the standard padding isn't large enough. - [ ] Allow the user to adjust the padding for cube / surface generation -...
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Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.