Crest reproducibility/joint optimization update#43
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…r quick_opt changes by ERM
erm42
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Jul 9, 2026
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Looks pretty good! Just a few minor changes :)
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Added a seed to CREST and, in conjunction with UFF fixes, creates a much more reproducible output. Added export geometry feature to conformer class for joint optimization exports. Also updated joint optimization logic to mirror that of the quick optimization logic with RDKit > obabel > nothing fallback structure.