Waternetworkanalysis

Latest version: v0.4.0

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0.4.0

==================
Added
-------
- added pre-commit support
- align_trajectory and extract_waters can now take a parmed object as input for topology (this is useful when MDAnalysis struggles with reading the trajectories/topology)

0.3.0

==================
Added
-------
- `calculate_oxygen_density_map` and `extract_waters_from_trajectory`:
- `every` parameter has been added which enables selection of a subset of frames
- added the ability to automatically select water atoms based on most popular naming conventions (`generate_water_selection_string`)
- added ability to extract only oxygen atom information for `extract_waters_from_trajectory`
- Support for python 3.12

Fixed
------
- Updated installation docs to reflect simplification in CWS installation

0.2.0

=================

- Dropped support for python 3.8
- Aligned requirements with NEP29
- Migrated to pyproject.toml
- Fixed issue with aligning when box information was not provided in pdb files
- Changed the implementation of Oxygen Density Maps such that its more in line with Volmap, but still not identical

0.1.2

===============
- documentation fixes (README)
- fix bug for water detection
- API change `extract_waters_from_trajectory` no longer requires names of hydrogens which were optional arguments

0.1.1

=================

- conda-forge release
- updates to install docs
- updates to docs all around
- Minor bug fixes
- python 3.11 suport
- remove python 3.7 support

0.1.0

====================

Updates and changes:

- Moved oxygen clustering and visualisation procedures to ConservedWaterSearch
- Updated documentation to include examples
- Changes to the API and variable names
- Remove support for python 3.6 and add support for python 3.11
- Added type hints
- Various bugfixes and documentation fixes

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