Search results

data.py clean-up

Status: Open.

#122 In OpenFreeEnergy/feflow;

· atravitz opened on Jun 27, 2025

Improve exception handling for protein mutations

Status: Open.

#121 In OpenFreeEnergy/feflow;

· ijpulidos opened on Jun 27, 2025

Protein Mutation Mapping fails on Complex Phase using Apo Mapping JSON file

Status: Open.

#120 In OpenFreeEnergy/feflow;

· sukritsingh opened on Jun 16, 2025

Community: Protein Mutations

openfe

Status: Open.

#119 In OpenFreeEnergy/feflow;

· jameseastwood opened on Jun 1, 2025

Detect when the transformation is the same and output zero as the FE estimate

enhancementNew feature or requestNew feature or request

Status: Open.

#108 In OpenFreeEnergy/feflow;

· ijpulidos opened on Feb 11, 2025

Add API docs and a userguide

Status: Open.

#107 In OpenFreeEnergy/feflow;

· IAlibay opened on Jan 31, 2025

Speeding up the HTF

Status: Open.

#105 In OpenFreeEnergy/feflow;

· IAlibay opened on Jan 7, 2025

Add <code>num_cycle_laps</code> setting to <code>NonEquilibriumCyclingProtocol</code>, allowing for additional NEQ iterations within each <code>CycleUnit</code>

Status: Open.

#102 In OpenFreeEnergy/feflow;

· dotsdl opened on Dec 12, 2024

Modularize parameterization, joining topologies and creating systems

Status: Open.

#101 In OpenFreeEnergy/feflow;

· ijpulidos opened on Dec 11, 2024

Utility functions to acquire components in a system

Status: Open.

#100 In OpenFreeEnergy/feflow;

· ijpulidos opened on Dec 11, 2024

Checking states compatibility

Status: Open.

#99 In OpenFreeEnergy/feflow;

· ijpulidos opened on Dec 11, 2024

Add tests for different solvent box types for NECycling Protocol

Status: Open.

#91 In OpenFreeEnergy/feflow;

· IAlibay opened on Sep 26, 2024