Issues

• Ring-related LOMAP rules: origin, behaviour and inconsistencies

  OpenFreeEnergy/Lomap#178 · Filter by author hannahbaumann opened on Oct 28, 2026
  

• Add zenodo entry to CITATION file

  OpenFreeEnergy/Lomap#167 · Filter by author IAlibay opened on Jun 15, 2026

• Deprecate DBMolecules

  OpenFreeEnergy/Lomap#149 · Filter by author IAlibay opened on Jun 10, 2026 · 3.4
  8

  

• Improve consistency when referring to lomap2 vs Lomap in the docs

  OpenFreeEnergy/Lomap#144 · Filter by author IAlibay opened on Jun 1, 2026 · 3.4

• Remove the dbmol CLI

  OpenFreeEnergy/Lomap#138 · Filter by author IAlibay opened on Jun 1, 2026 · 4.0

• Don't del the dbmol and mcs modules in __init__.py

  OpenFreeEnergy/Lomap#127 · Filter by author IAlibay opened on May 21, 2026 · 4.0

• Add documentation / tutorials for legacy API

  nice-to-havepriority:low
  Task

  OpenFreeEnergy/Lomap#121 · Filter by author IAlibay opened on Nov 21, 2025 · 3.4

• Update legacy API docs

  nice-to-havepriority:low
  Task

  OpenFreeEnergy/Lomap#120 · Filter by author IAlibay opened on Nov 21, 2025 · 3.4

• Add user guide info for core concepts

  nice-to-havepriority:low
  Task

  OpenFreeEnergy/Lomap#119 · Filter by author IAlibay opened on Nov 21, 2025 · 3.4

• Improve coverage for untested portions of the codebases

  nice-to-havepriority:low
  Task

  OpenFreeEnergy/Lomap#118 · Filter by author IAlibay opened on Nov 21, 2025 · 3.4

• Deduplicate scorer code

  nice-to-havepriority:low
  Task

  OpenFreeEnergy/Lomap#116 · Filter by author IAlibay opened on Nov 21, 2025 · 3.4

• Add gufe binding tutorials

  Task

  OpenFreeEnergy/Lomap#100 · Filter by author IAlibay opened on Nov 21, 2025 · 3.4

• Clarify distinction between gufe bindings and legacy API

  Task

  OpenFreeEnergy/Lomap#99 · Filter by author IAlibay opened on Nov 21, 2025 · 3.4

• Documentation improvements

  OpenFreeEnergy/Lomap#96 · Filter by author IAlibay opened on Nov 21, 2025 · 3.4

• The method getMapping is neither tested nor used in the gufe bindings, but is used in the examples

  OpenFreeEnergy/Lomap#68 · Filter by author hannahbaumann opened on Feb 24, 2025

• Mapping with no element change fails

  OpenFreeEnergy/Lomap#61 · Filter by author pbuslaev opened on Dec 16, 2024
  5

• Ligands not part of a thermodynamic cycle on perturbation mapping

  OpenFreeEnergy/Lomap#53 · Filter by author David-Araripe opened on Apr 24, 2024

• MCS update needed to handle stereo atoms when mapping

  OpenFreeEnergy/Lomap#13 · Filter by author pitmanme opened on May 3, 2022

• Log LOMAP errors?

  OpenFreeEnergy/Lomap#35 · Filter by author dwhswenson opened on Apr 15, 2022
  1

• Lomap MCS throws ValueError if rdkit.Mol created from SMILES

  OpenFreeEnergy/Lomap#4 · Filter by author dwhswenson opened on Feb 15, 2022
  3