MD trajectory library
Project description
EasyTrajH5
Trajectory management with mdtraj H5 files
- EasyH5File
- methods-based interface for H5
- string, json, file-import methods
- easy dataset/attr management
- schema dictionary
- EasyTrajH5File
- drop-in replacement for mdtraj.H5TrajecotryFile
- subclasses EasyH5File
- allows simple override to h5pyd
- select_mask
- powerful atom selection language
- proper set buildup using 'not', 'diff', 'merge', 'intersect'
- allows amber and mdtraj style selections
- proper 0-based indexing using flexible numbering list and ranges
- user defined residue classes
- conveient transforms
- mdtraj
- parmed
- openmm
- cli for interrogating h5 files
EasyH5
Accessing H5 file for basic data needs
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