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Utils for processing MD

Project description

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master status dev status
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Goal

We want our scripts to
  • run fast
  • be easy to read
  • be easy to write correct
  • be hard to write incorrect
So we need a library which
  • is reliable
  • full of features

Well-written C++ code gives us speed. An IDE augmented with static type system should prevent many occasional pythonic mistakes before script is run. Moderate functional style programming contributes to readability. At least it’s how it was meant to be)

Documentation

https://sizmailov.github.io/pyxmolpp2/

It includes tutorial, usage examples and python API reference.

Install

from PyPi package

PyPi package contains all C++ dependencies, total size is about ~4 mb. Install command:

python -m pip install pyxmolpp2

from git repository

Caution: Total size of repository with sub-repositories exceeds 100mb

To install from master branch run command

python -m pip install git+https://github.com/sizmailov/pyxmolpp2.git

Credits

Written by Sergei Izmailov in BioNMR lab at SPbSU

Project details


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Files for pyxmolpp2, version 0.10.2
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Filename, size pyxmolpp2-0.10.2.tar.gz (4.7 MB) File type Source Python version None Upload date Hashes View hashes

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