MD trajectory library
Project description
EasyTrajH5
Library to open-source for trajectory management using mdtraj h5
- EasyH5
- simplified H5 class EasyH5
- string methods
- json methods
- file-imports methods
- simple dataset creation/append
- EasyTrajH5File
- drop-in replacement for mdtraj.H5TrajecotryFile
- subclasses EasyH5, allowing access to h5 methods
- uses h5py, allows easy override for h5pyd
- select_mask
- powerful atom selection language
- transforms between mdtraj, parmed and openmm topology/position objects
- pdb editing functions
Dependencies:
- addict==2.4.0
- deepdiff==6.3.1
- h5py==3.8.0
- mdtraj==1.9.7
- numpy==1.23.3
- orjson==3.9.10
- ParmEd==3.4.3
- pydash==7.0.6
- rich==13.6.0
- rseed.egg==info
- ruamel.base==1.0.0
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