OpenFreeEnergy/Lomap

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Alchemical mutation scoring map

Stars: 45
Forks: 16
Open beginner issues: 0
Indexed issues: 19
Avg merge: 55m
Merged PRs (30d): 1

Dominant language: Python
License: MIT
Last GitHub push: Sep 7, 2026
Latest indexed: Sep 19, 2026
Contributing guide: No contributing guide
Code of conduct: No code of conduct
Beginner labels: No beginner labels indexed

Beginner friendly Everything

Open All

19 open issues indexed

Add zenodo entry to CITATION file Open

Difficulty 2/5 1-3 hours Newbie friendliness 55/100

OpenFreeEnergy/Lomap#167 · Opened Jun 15, 2026
Deprecate DBMolecules Open

OpenFreeEnergy/Lomap#149 · 8 comments · 1 assignee · Opened Jun 10, 2026
Improve consistency when referring to `lomap2` vs `Lomap` in the docs Open

Difficulty 2/5 1-3 hours Newbie friendliness 45/100

OpenFreeEnergy/Lomap#144 · Opened Jun 1, 2026
Remove the dbmol CLI Open

Difficulty 3/5 1-2 days Newbie friendliness 48/100

OpenFreeEnergy/Lomap#138 · Opened Jun 1, 2026
Don't `del` the dbmol and mcs modules in `__init__.py` Open

Difficulty 1/5 Under an hour Newbie friendliness 82/100

OpenFreeEnergy/Lomap#127 · Opened May 21, 2026
Add documentation / tutorials for legacy API Open

nice-to-have priority:low

Difficulty 5/5 Over a week Newbie friendliness 25/100

OpenFreeEnergy/Lomap#121 · Opened Nov 21, 2025
Update legacy API docs Open

nice-to-have priority:low

Difficulty 4/5 3-5 days Newbie friendliness 25/100

OpenFreeEnergy/Lomap#120 · Opened Nov 21, 2025
Add user guide info for core concepts Open

nice-to-have priority:low

Difficulty 4/5 3-5 days Newbie friendliness 25/100

OpenFreeEnergy/Lomap#119 · Opened Nov 21, 2025
Improve coverage for untested portions of the codebases Open

nice-to-have priority:low

Difficulty 5/5 Over a week Newbie friendliness 20/100

OpenFreeEnergy/Lomap#118 · Opened Nov 21, 2025
Deduplicate scorer code Open

nice-to-have priority:low

Difficulty 4/5 3-5 days Newbie friendliness 20/100

OpenFreeEnergy/Lomap#116 · Opened Nov 21, 2025
Add gufe binding tutorials Open

Difficulty 3/5 1-2 days Newbie friendliness 25/100

OpenFreeEnergy/Lomap#100 · Opened Nov 21, 2025
Clarify distinction between gufe bindings and legacy API Open

Difficulty 3/5 1-2 days Newbie friendliness 35/100

OpenFreeEnergy/Lomap#99 · Opened Nov 21, 2025
Documentation improvements Open

Difficulty 5/5 Over a week Newbie friendliness 15/100

OpenFreeEnergy/Lomap#96 · Opened Nov 21, 2025
The method `getMapping` is neither tested nor used in the gufe bindings, but is used in the examples Open

Difficulty 4/5 3-5 days Newbie friendliness 45/100

OpenFreeEnergy/Lomap#68 · 1 reaction · Opened Feb 24, 2025
Mapping with no element change fails Open

Difficulty 3/5 1-2 days Newbie friendliness 35/100

OpenFreeEnergy/Lomap#61 · 5 comments · Opened Dec 16, 2024
Ligands not part of a thermodynamic cycle on perturbation mapping Open

Difficulty 4/5 3-5 days Newbie friendliness 35/100

OpenFreeEnergy/Lomap#53 · Opened Apr 24, 2024
MCS update needed to handle stereo atoms when mapping Open

Difficulty 5/5 Over a week Newbie friendliness 30/100

OpenFreeEnergy/Lomap#13 · Opened May 3, 2022
Log LOMAP errors? Open

Difficulty 3/5 1-2 days Newbie friendliness 38/100

OpenFreeEnergy/Lomap#35 · 1 comment · Opened Apr 15, 2022
Lomap MCS throws ValueError if rdkit.Mol created from SMILES Open

Difficulty 3/5 1-2 days Newbie friendliness 45/100

OpenFreeEnergy/Lomap#4 · 3 comments · Opened Feb 15, 2022

OpenFreeEnergy/Lomap

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