sawnergy 1.0.0__py3-none-any.whl → 1.0.2__py3-none-any.whl
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- {sawnergy-1.0.0.dist-info → sawnergy-1.0.2.dist-info}/METADATA +7 -20
- {sawnergy-1.0.0.dist-info → sawnergy-1.0.2.dist-info}/RECORD +6 -6
- {sawnergy-1.0.0.dist-info → sawnergy-1.0.2.dist-info}/WHEEL +0 -0
- {sawnergy-1.0.0.dist-info → sawnergy-1.0.2.dist-info}/licenses/LICENSE +0 -0
- {sawnergy-1.0.0.dist-info → sawnergy-1.0.2.dist-info}/licenses/NOTICE +0 -0
- {sawnergy-1.0.0.dist-info → sawnergy-1.0.2.dist-info}/top_level.txt +0 -0
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Metadata-Version: 2.4
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Name: sawnergy
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Version: 1.0.
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Version: 1.0.2
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Summary: Toolkit for transforming molecular dynamics (MD) trajectories into rich graph representations
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Home-page: https://github.com/Yehor-Mishchyriak/SAWNERGY
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Author: Yehor Mishchyriak
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---
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## Small visual example (constructed fully from trajectory and topology files)
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---
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## Core Components
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### `sawnergy.rin.RINBuilder`
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## Testing & Quality Assurance
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The automated test suite (`pytest`) synthesises deterministic cpptraj outputs and exercises the entire workflow:
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- RIN parsing, residue aggregation, and metadata verification.
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- Random/self-avoiding walk sampling and probability consistency with the RIN.
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- Embedding orchestration, frame ordering, SGNS pair generation property tests.
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- PureML and PyTorch SGNS smoke tests verifying finite weights and decreasing loss.
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- Visualiser smoke tests that cover data loading and artist updates.
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Run the suite (inside the project virtualenv):
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```bash
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python -m pytest
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```
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---
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## Project Structure
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```
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│ ├── visual/ # Visualizer and palette utilities
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│ ├── logging_util.py
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│ └── sawnergy_util.py
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├── tests/ # Synthetic end-to-end tests (pytest)
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│
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└── README.md
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```
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@@ -14,9 +14,9 @@ sawnergy/visual/visualizer_util.py,sha256=C9W22CJmfJuTV5_uYsEnG8YChR4nH7OHKbNz26
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sawnergy/walks/__init__.py,sha256=Z_Kaffhn3oUX13z9jbY0V5Ncdwj9Cnr--n9D-s7gh5k,250
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sawnergy/walks/walker.py,sha256=Yj8FlIGYXNR1lK5ORE-TICr74k8ifargp1Ddswl5aFc,36808
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sawnergy/walks/walker_util.py,sha256=ETdyPNIDwDQCA8Z5t38keBhYBJ56_ksT_0NhOCY-tHE,15361
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sawnergy-1.0.
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sawnergy-1.0.
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sawnergy-1.0.
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sawnergy-1.0.
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sawnergy-1.0.
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sawnergy-1.0.
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sawnergy-1.0.2.dist-info/licenses/LICENSE,sha256=cElK4bCsDhyAEON3H05s35bQZvxBcXBiCOrOdiUhDCY,11346
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sawnergy-1.0.2.dist-info/licenses/NOTICE,sha256=eVTbuSasZrmMJVtKoWOzsKyu4ZNm7Ks7dzI3Tx5tEHc,109
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sawnergy-1.0.2.dist-info/METADATA,sha256=gIHmEUZEFDKPN_4h4jU_8-cH7cKalHe3OeUTJxU-5v8,12904
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sawnergy-1.0.2.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
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sawnergy-1.0.2.dist-info/top_level.txt,sha256=-67FQD6FD9Gjt74WTmO9hNYA3MLB4HaSxci0sEKC5Lo,9
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sawnergy-1.0.2.dist-info/RECORD,,
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