SMI_CHEMICAL_FORMULA(1)

📦 version 0.4.0, in ubuntu resolute, ubuntu stonking

💖 NAME 💖

okay bestie, so smi_chemical_formula — it computes the chemical formula from SMILES ✨ literally the whole point of this lil guy 💅

🌸 DESCRIPTION 🌸

🎀 USAGE 🎀

so you run it like this, no cap:

smi_chemical_formula [<args>] [<files>]

🦋 DESCRIPTION 🦋

smi_chemical_formula reads in SMILES 📖 and spits out a summary chemical formula for each SMILES entry. that's it. that's the whole vibe. one SMILES in, one formula out, repeat until the file runs out 🍓

✨ OPTIONS ✨

  • --distinguish-hydrogen-isotopes — okay so when this is on, deuterium gets written out as D and tritium as T 💫 like yes we're being specific about our hydrogens, main character energy fr fr
  • --no-distinguish-hydrogen-isotopes — and this one writes deuterium and tritium both as plain old H 🙈 this is the [default], so if you don't say anything, this is what you get 🫶
  • --help — prints the usage message and then dips, exit stage left 👑 nothing else happens, it's just the help ✨
ngl bestie, that's the entire option list — short and iconic, we love a minimal interface 💅

and that's a wrap!! this was smi_chemical_formula from version 0.4.0+dfsg, dated February 2026 🌈 thanks for reading my little manual moment, ily, go compute some formulas 💜

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