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Hill notation wrong (still) #585

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CasperWA opened this issue Nov 3, 2020 · 0 comments · Fixed by #586
Closed

Hill notation wrong (still) #585

CasperWA opened this issue Nov 3, 2020 · 0 comments · Fixed by #586
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bug Something isn't working models For issues related to the pydantic models directly priority/high Issue or PR with a consensus of high priority validator Related to the OPTIMADE validator

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@CasperWA
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CasperWA commented Nov 3, 2020

Actual definition:

  • If carbon is present, place it first, then hydrogen if present.
  • Following hydrogen, sort elements alphabetically.
  • If carbon is not present, sort elements alphabetically, also if hydrogen is present.

Example of valid Hill notation formulas:

  • C H4 Cl O
  • Cl H4 O
  • C Cl O

Incorrect Hill notation:

  • H4 Cl O

(See, e.g., the wikipedia entry for Hill notation.)

@CasperWA CasperWA added bug Something isn't working priority/high Issue or PR with a consensus of high priority validator Related to the OPTIMADE validator models For issues related to the pydantic models directly labels Nov 3, 2020
@CasperWA CasperWA self-assigned this Nov 3, 2020
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