semvec/pypi-packages huggingface dataset:
pdbfixer 1.12.0
pdbfixer: Fixes problems in PDB files
License: MIT

Protein Data Bank (PDB) files often have a number of problems that must be
fixed before they can be used in a molecular dynamics simulation. The details
vary depending on how the file was generated. Here are some of the most common
ones:

- If the structure was generated by X-ray crystallography, most or all of the 
- hydrogen atoms will usually be missing.
- There may also be missing heavy atoms in flexible regions that could not be
  clearly resolved from the electron density. This may include anything from a
  few atoms at the end of a sidechain to entire loops.
- Many PDB files are also missing terminal atoms that should be present at the 
  ends of chains.
- The file may include nonstandard residues that were added for crystallography
  purposes, but are not present in the naturally occurring molecule you want to
  simulate.
- The file may include more than what you want to simulate. For example, there
  may be salts, ligands, or other molecules that were added for experimental
  purposes. Or the crystallographic unit cell may contain multiple copies of a
  protein, but you only want to simulate a single copy.
- There may be multiple locations listed for some atoms.
- If you want to simulate the structure in explicit solvent, you will need to
  add a water box surrounding it.

PDBFixer can fix all of these problems for you in a fully automated way. You
simply select a file, tell it which problems to fix, and it does everything else.
devg-humanerror 0.2.0
Automatic correction of human-entry errors in tabular data
License: MIT
Requires Python: >=3.8

\# devg-humanerror



A tiny Python library to rescue your datasets from human data-entry errors 😎  

Created by Dev Ganjawalla because finger slips happen.



\## Features

\- Detect repeated digits like 777 → 77.7

\- Leading-digit corrections like 222 → 122

\- Prechecks for symmetry, moderate spread, unimodal clusters

\- Temperature parameter to adjust aggressiveness



\## Installation



```bash

pip install devg-humanerror