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Create utility to create XPS spectra #24

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lpatiny opened this issue May 21, 2024 · 0 comments
Open

Create utility to create XPS spectra #24

lpatiny opened this issue May 21, 2024 · 0 comments
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lpatiny commented May 21, 2024

  • createSpectrum from SMILES or Molfile
  • createSpectrom from polymer ! Need to generate

Should directly call xps.cheminfo.org for AI generated spectrum
Can also generate the result using the HOSE coees.
@lpatiny lpatiny self-assigned this May 21, 2024
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24-create-utility-to-create-xps-spectra cheminfo/xps-analysis
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