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@uzman2406 uzman2406 commented Feb 3, 2026

Problem

Backbone standardization using RDKit could modify the nature of the functional groups #70

Solution

The changes I made prevents RDKit from kekulizing
protein structures by disabling the kekulization step during sanitization.
I am attaching my approach that I used in this PR.

chart2

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github-actions bot commented Feb 3, 2026

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_parallel.py
    ├── [x] test_pickling.py
    ├── [x] test_residues.py
    └── [x] test_utils.py

Summary: 43/43 files have complete type hints (100.0%)
Remaining errors
Poe => mypy .
Success: no issues found in 43 source files

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