CDKRECHARGE(1)

📦
version 0.4.0 · 4 versions
, in ubuntu resolute, ubuntu stonking

💖 CDKRECHARGE(1) 💖

okay bestie, welcome to the User Commands corner of the manual, where we're talking about cdkrecharge — yes, that's section 1, the big leagues 🫶

✨ NAME ✨

cdkrecharge — adjust charges in SMILES

🌸 DESCRIPTION 🌸

So here's the tea: this program redistributes charges on haloanions so that the charge ends up sitting on the central atom instead of chilling on the periferal halogen atoms. Like, why is the halogen catching strays?? not anymore bestie 💅

For example, this:

[B](F)(F)(F)[F-]

gets transformed into this:

[B-](F)(F)(F)F

it's giving glow-up, honestly ✨

🦋 USAGE 🦋

cdkrecharge < input.smi
cdkrecharge inputs*.smi

🎀 OPTIONS 🎀

  • -k, --kekulise — attempt to "kekulise" aromatic smiles. this is the default behaviour, so if you do nothing, this is what you get 😌
  • -k-, --dont-kekulise, --do-not-kekulise — do not "kekulise" aromatic smiles, just leave the input exactly as it is. hands off, no touchy 🙈
  • --smiles c1ccccc1 — specify a SMILES string to redistribute charges on, instead of reading from input files. type it right there in the command, main character energy 👑
  • --version — print the program version and exit. short, sweet, done 🍓
  • --help — print a short help message (this message!! hi!!) and exit 🌈
ngl, if you're piping stuff in, just remember the < — cdkrecharge < input.smi — and if you've got a whole lil squad of files, cdkrecharge inputs*.smi handles the group chat for you 💖

and that's a wrap, bestie 🧚 this was cdkrecharge version 0.4.0, brought to you by February 2026 — no cap, that's the whole vibe. go redistribute some charges, you absolute icon 💅✨

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