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Good evening,
We have completed all the tests described in the manual to ensure that Mobcal was installed and compiled correctly. The results we obtained matched those you provided.
Additionally…
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In latest commit of branch `dev_fullerene_algorithm`( https://github.com/saltball/FullereneDataPraser/commit/77e64ba122c4c6e6654e37a455da3e4a1bde0a54), file `cagesym.py` gives an algorithm for searchi…
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All the newer developments of the Fullerene program has been unavailable to others for a long time (last publically usable version is many years old now). People still regularly ask Peter how to get i…
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Which, like other carbon-based materials, gives a current challenge... how do I search for them? Are they all properly annotated with SMILES? Can I also find derivatives using a good SMARTS, or should…
egonw updated
8 years ago
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Select a non-default embed iteration count in the external generator panel. Visualise the graph in 2D. If you do this to display, e.g., a fullerene then the resulting image as many crossing edges.
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There are certain molecules called allotropes of carbon which consist entirely of carbon atoms. Examples include carbon nanotubes and fullerines.
https://en.wikipedia.org/wiki/Allotropes_of_carbon
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Fullerene won't be as fast as eg Munin which prerenders graphs every ~5m, especially in any pages that display more than a handful of graphs; but in many situations we don't necessarily need "live" up…
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The 'bullet proof' printing done by this group:
https://www.google.com/amp/s/www.techradar.com/amp/news/3d-printers-have-made-bulletproof-cubes-vests-and-tank-armor-next
used a printed model of a …
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Major rewrite.
Want to use the fullerene graph library together with SYCL code and full isomer-space code / collections of graphs, allocated on flat memory. Three issues: 1) vector forces many all…
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I.e. something more than `foo.{a,b,c}.biz.{baz,boz}` where it's typically a bunch of, say, disk related things in one graph. Instead, the sort of thing I do when troubleshooting: I want memory usage _…