Search results

Allow efficient decoding of multiple sub-chains of a <code>KeyedChain</code>

Status: Open.

#629 In OpenFreeEnergy/gufe;

· ianmkenney opened on Oct 1, 2025

review all high-level docstrings

Status: Open.

#628 In OpenFreeEnergy/gufe;

· atravitz opened on Oct 1, 2025

write "how to" guide for defining a new gufe pydantic type

Status: Open.

#626 In OpenFreeEnergy/gufe;

· atravitz opened on Sep 23, 2025

ThermoSettings temperature cannot take Celcius: document or fix

Status: Open.

#625 In OpenFreeEnergy/gufe;

· IAlibay opened on Sep 23, 2025

· 

Release 1.7

Add <code>AtomMappingScorer</code> class

Status: Open.

#624 In OpenFreeEnergy/gufe;

· atravitz opened on Sep 19, 2025

Membrane support: Ensuring that no further solvation is attempted in the protocols

Status: Open.

Task

#616 In OpenFreeEnergy/gufe;

· hannahbaumann opened on Sep 8, 2025

Create an <code>ExplicitSolventComponent</code>

Status: Open.

Task

#615 In OpenFreeEnergy/gufe;

· hannahbaumann opened on Sep 8, 2025

Membrane support: Error handling, e.g. if no solvent is present

Status: Open.

Task

#614 In OpenFreeEnergy/gufe;

· hannahbaumann opened on Sep 8, 2025

Membrane support: Investigate whether there could be problems with the RDKit model (e.g. connectivity)

Status: Open.

Task

#613 In OpenFreeEnergy/gufe;

· hannahbaumann opened on Sep 8, 2025

Membrane support: Investigate whether work on residue names is required

Status: Open.

Task

#612 In OpenFreeEnergy/gufe;

· hannahbaumann opened on Sep 8, 2025

Modify the PDB reader to return the box dimensions

Status: Open.

Task

#611 In OpenFreeEnergy/gufe;

· hannahbaumann opened on Sep 8, 2025

Gufe level object for explicit solvation

Status: Open.

#610 In OpenFreeEnergy/gufe;

· hannahbaumann opened on Sep 8, 2025