Utils for processing MD
Project description
master |
dev |
|---|---|
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 pyxmolpp2from 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.gitCredits
Written by Sergei Izmailov in BioNMR lab at SPbSU
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