PDB_MKENSEMBLE(1)

✨ NAME ✨

pdb_mkensemble — bestie, this is the manual page for pdb_mkensemble 2.5.1, and it's a lil tool that smooshes a bunch of PDB files together into one single multi-model (aka ensemble) file. 💖

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🎀 DESCRIPTION 🎀

Okay so first thing, lowkey important, the program will literally just hit you with this if you try it:

pdb_mkensemble File not found or not readable: '--help'

Like. She does not do --help. She wants files, bestie. 🙈

Anyway — here's the actual tea ☕:

• Merges several PDB files into one multi-model (ensemble) file. That's the whole job. That's the vibe.
• Strips all HEADER information — gone, deleted, not invited to the party 💅
• Adds REMARK statements with the provenance of each conformer — so you always know where every single model came from. Receipts!! 🧾✨

🌸 Usage:

python pdb_mkensemble.py <pdb file> <pdb file>

🌈 Example:

python pdb_mkensemble.py 1ABC.pdb 1XYZ.pdb

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And now for the lore, bestie, because this matters:

This program is part of the pdb-tools suite of utilities and should not be distributed isolatedly — no separating her from her girls, fr fr 🫶. The pdb-tools were created to quickly manipulate PDB files using the terminal, and can be used sequentially, with one tool streaming data to another. It's giving pipeline main character energy. 👑

They are based on old FORTRAN77 code that was taking wayyyyy too much effort to maintain and compile. RIP. 🪦💀😭 Fly high, grandpa FORTRAN.

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That's the whole page, gorgeous. Stay hydrated, pipe responsibly, and remember: pdb_mkensemble 2.5.1, from September 2024, loves you. Mwah. 💖✨🎀🦋