All issues

Search results

Processing recently from most recent Pontibus (0.4.0) are not compatible with OpenFE 1.12

Status: Open.

#149 In OpenFreeEnergy/openfe-benchmarks;

· jaclark5 opened on Sep 30, 2026

Main code requires valid version of pontibus

Status: Open.

#148 In OpenFreeEnergy/openfe-benchmarks;

· jaclark5 opened on Sep 30, 2026

Test OpenFE 1.12 and 1.13

Status: Open.

#147 In OpenFreeEnergy/openfe-benchmarks;

· jaclark5 opened on Sep 30, 2026

Update example scripts to match new density pararmeters in openff-packmol / interchange

Status: Open.

#146 In OpenFreeEnergy/openfe-benchmarks;

· IAlibay opened on Sep 30, 2026

Add releases to zenodo.

Status: Open.

#145 In OpenFreeEnergy/openfe-benchmarks;

· IAlibay opened on Sep 30, 2026

Add system group and system name to network mappings

Status: Open.

#124 In OpenFreeEnergy/openfe-benchmarks;

· jthorton opened on Apr 23, 2026

In charge generation, add explicit_hydrogens flag

Status: Open.

#123 In OpenFreeEnergy/openfe-benchmarks;

· hannahbaumann opened on Apr 22, 2026

Remove additional data from SDF files

Status: Open.

#122 In OpenFreeEnergy/openfe-benchmarks;

· IAlibay opened on Apr 15, 2026

[proposal] Agree on release strategy

Status: Open.

#106 In OpenFreeEnergy/openfe-benchmarks;

· IAlibay opened on Feb 18, 2026

data: Add OPLS dataset

low-priority

Status: Open.

Task

#80 In OpenFreeEnergy/openfe-benchmarks;

· jthorton opened on Jan 26, 2026

·  

v1.0

data: Add macrocycle dataset

missing-data

Status: Open.

Task

#79 In OpenFreeEnergy/openfe-benchmarks;

· jthorton opened on Jan 26, 2026

·  

v1.0

data: Add GPCRs dataset

missing-data

Status: Open.

Task

#78 In OpenFreeEnergy/openfe-benchmarks;

· jthorton opened on Jan 26, 2026

·  

v1.0