Skip to content

Conversation

@cbouy
Copy link
Member

@cbouy cbouy commented Jul 18, 2025

Adds a function to split a prolif.Molecule into two based on a predicate function Callable[[ResidueId], bool]. This allows running the water-bridge fingerprint analysis without having to generate a separate file that contains only waters

@github-actions
Copy link

github-actions bot commented Jul 18, 2025

Type-checking report

No changes in type-hints coverage 🎉

Overview
.
├── prolif
│   ├── [x] __init__.py
│   ├── [x] _version.py
│   ├── [x] datafiles.py
│   ├── [x] exceptions.py
│   ├── [x] fingerprint.py
│   ├── [x] ifp.py
│   ├── interactions
│   │   ├── [x] __init__.py
│   │   ├── [x] base.py
│   │   ├── [x] constants.py
│   │   ├── [x] interactions.py
│   │   ├── [x] utils.py
│   │   └── [x] water_bridge.py
│   ├── [x] molecule.py
│   ├── [x] parallel.py
│   ├── [x] pickling.py
│   ├── plotting
│   │   ├── [x] __init__.py
│   │   ├── [x] barcode.py
│   │   ├── [x] complex3d.py
│   │   ├── network
│   │   │   ├── [x] __init__.py
│   │   │   └── [x] lignetwork.py
│   │   ├── [x] residues.py
│   │   └── [x] utils.py
│   ├── [x] rdkitmol.py
│   ├── [x] residue.py
│   ├── [x] typeshed.py
│   └── [x] utils.py
├── scripts
│   ├── [x] check_types.py
│   └── [x] test_build.py
└── tests
    ├── [x] __init__.py
    ├── [x] conftest.py
    ├── plotting
    │   ├── [x] __init__.py
    │   ├── [x] test_barcode.py
    │   ├── [x] test_complex3d.py
    │   ├── [x] test_network.py
    │   └── [x] test_residues.py
    ├── [x] test_fingerprint.py
    ├── [x] test_ifp.py
    ├── [x] test_interactions.py
    ├── [x] test_molecule.py
    ├── [x] test_pickling.py
    ├── [x] test_residues.py
    └── [x] test_utils.py

Summary: 42/42 files have complete type hints (100.0%)
Remaining errors
Poe => mypy .
Success: no issues found in 42 source files

@codecov
Copy link

codecov bot commented Jul 18, 2025

Codecov Report

✅ All modified and coverable lines are covered by tests.
✅ Project coverage is 95.11%. Comparing base (ca93fee) to head (03b60fe).
⚠️ Report is 1 commits behind head on master.

Additional details and impacted files
@@            Coverage Diff             @@
##           master     #293      +/-   ##
==========================================
+ Coverage   95.10%   95.11%   +0.01%     
==========================================
  Files          23       23              
  Lines        1878     1885       +7     
==========================================
+ Hits         1786     1793       +7     
  Misses         92       92              

☔ View full report in Codecov by Sentry.
📢 Have feedback on the report? Share it here.

🚀 New features to boost your workflow:
  • ❄️ Test Analytics: Detect flaky tests, report on failures, and find test suite problems.
  • 📦 JS Bundle Analysis: Save yourself from yourself by tracking and limiting bundle sizes in JS merges.

@cbouy cbouy force-pushed the add-mol-split-components branch from 8e7b90e to a2bf7e8 Compare July 19, 2025 15:20
@cbouy cbouy merged commit c3bcee1 into master Jan 11, 2026
15 checks passed
@cbouy cbouy deleted the add-mol-split-components branch January 11, 2026 19:25
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Labels

None yet

Projects

None yet

Development

Successfully merging this pull request may close these issues.

2 participants