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This is a very impressive site for teaching molecular file formats indeed! If there is one caveat that an old crystallographer might add... press ENTER, the
by theophrastus 7y ago
This is a very impressive site for teaching molecular file formats indeed! If there is one caveat that an old crystallographer might add...
press ENTER, the 2D and 3D structures will update.
When going from the 2d connectivity graph to 3d there arise essential emergent properties, some of which can be specified, like stereochemistry (left or right chirality), and some which can be estimated with a lot of theory and additional calculation like multiple conformers (e.g. trans and cis), and thermal preferences (staggered vs eclipsed along rotable bonds), and onwards to intensive quantum chemistry for electron distribution which is so critical for design for enzyme binding. That is, "3d" at this level is very much an approximate single still image of a very dynamic system.