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Ben-Payton / get_molecule_xyz

MIT License
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Implement gen_conformers #4

Open Ben-Payton opened 1 month ago

Ben-Payton commented 1 month ago

gen_conformers is a function that will take some xyz file which is deemed to be inadequate and generate some number of conformers as sample geometries. Is this an accurate description?

spackman commented 1 month ago

yes, this seems accurate. the function should take the geometry as input (either from a file or a string), and the number of conformers selected. the function may also take the name for an output file or directory to place the conformers in, or may use some default names