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shapeXT

@shapeXT_com

3D Structure Visualization & Interactive Analysis for Crystal Structures and Molecules // developed by Dr. Michael Böhme (@theochemiker)

 Weimar, Germany
shapeXT.com
Joined January 2021
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shapeXT@shapeXT_comOct 28
The first public demo of #shapeXT is out now! 🧪🎉 A rapid Vulkan-based 3D visualization tool for crystal structures, MOFs, complexes & CUBE files, plus CShM, PXRD, BVS, and VSA analysis. For Windows, macOS & Linux. 👉shapext.com/downloads/ #crystallography #chemistry #compchem
The workspace and welcome screen of the shapeXT demo.

ALT The workspace and welcome screen of the shapeXT demo.

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Hey #chemtwitter, I am looking for a nice way to generate bond labels in my software by the corresponding atom labels. Basically, it's about the order (A–B vs B–A). E.g. I would prefer writing C–Cl, Fe–C, O–H instead of Cl–C, C–Fe, H–O. Are there rules or edge cases? #compchem
// hydrogen atoms // O-H, C-H, N-H if (firstAtom.isHydrogen() && !secondAtom.isHydrogen()) std::swap(firstAtomLabel, secondAtomLabel); // metal ions // Cu-O, Co-S else if (secondAtom.isMetal() && !firstAtom.isMetal()) std::swap(firstAtomLabel, secondAtomLabel); // carbon atom first, but not in case of metal ions // C-O, C-S, C-Cl, Fe-C else if (secondAtom.isCarbon() && (!firstAtom.isCarbon() && !firstAtom.isMetal())) std::swap(firstAtomLabel, secondAtomLabel); // in all other cases: heavy element first, but not in case of carbon else if (!firstAtom.isCarbon() && secondAtom.type() > firstAtom.type()) std::swap(firstAtomLabel, secondAtomLabel);

ALT // hydrogen atoms // O-H, C-H, N-H if (firstAtom.isHydrogen() && !secondAtom.isHydrogen()) std::swap(firstAtomLabel, secondAtomLabel); // metal ions // Cu-O, Co-S else if (secondAtom.isMetal() && !firstAtom.isMetal()) std::swap(firstAtomLabel, secondAtomLabel); // carbon atom first, but not in case of metal ions // C-O, C-S, C-Cl, Fe-C else if (secondAtom.isCarbon() && (!firstAtom.isCarbon() && !firstAtom.isMetal())) std::swap(firstAtomLabel, secondAtomLabel); // in all other cases: heavy element first, but not in case of carbon else if (!firstAtom.isCarbon() && secondAtom.type() > firstAtom.type()) std::swap(firstAtomLabel, secondAtomLabel);

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