"Don't blame me for my ignorance, I have to have something to learn."- Bumble B. Bonger, Trantor |
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These are things that I found out when collecting the chemistry software and started working through the tutorials. |
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There are many chemical file formats.More that a handful of these are non-standard. I first noticed this when some Tinker files (.xyz) would fail to open in MaSK where all of them would open in Facio. I could read the files in MolCalc to find that given two files of the same molecule one would contain several more columns of data. Links from the OpenBabel site have further discussion on this topic. I have messed thing up royally using files that have Z-Matrix coordinates. I avoid them for now. I got sidetracked by JSmol.Picture Window I looked up some of humanity's favourite chemicals on ChemSpider. Where I first disabled its tracking cookie then practiced drawing in Avogadro. |
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