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Add to Zenodo?

Status: Open.

#203 In openforcefield/yammbs;

· lilyminium opened on Dec 12, 2025

Should improper torsion RMSDs include all topological torsions or only assigned torsions?

Status: Open.

#201 In openforcefield/yammbs;

· mattwthompson opened on Dec 2, 2025

How many improper torsion RMSDs should there be per trivalent center?

Status: Open.

#199 In openforcefield/yammbs;

· mattwthompson opened on Dec 1, 2025

[Feat] Add direct MM vs QM comparisons

Status: Open.

#190 In openforcefield/yammbs;

· lilyminium opened on Nov 17, 2025

Release 0.3.0

Status: Open.

#188 In openforcefield/yammbs;

· mattwthompson opened on Nov 14, 2025

·  

0.3.0

Averaging RMSDs/RMSEs in torsion scans

Status: Open.

#186 In openforcefield/yammbs;

· mattwthompson opened on Nov 11, 2025

·  

0.3.0

Look into 2D/3D bond graph differences for angles and torsions

Status: Open.

#179 In openforcefield/yammbs;

· mattwthompson opened on Oct 28, 2025

·  

0.3.0

Document how to make a <code>MoleculeStore</code> from existing QM data

Status: Open.

#176 In openforcefield/yammbs;

· mattwthompson opened on Oct 27, 2025

"all-to-all" ddE computation

Status: Open.

#171 In openforcefield/yammbs;

· lilyminium opened on Oct 10, 2025

·  

0.3.0

ICRMSD/Outlier detection

Status: Open.

#146 In openforcefield/yammbs;

· j-wags opened on Jun 1, 2025

Sage 2.3.0 (NAGL FF)

Status: Open.

#145 In openforcefield/yammbs;

· lilyminium opened on Jun 1, 2025

Include hydrogens in RMSD calculations?

Status: Open.

#141 In openforcefield/yammbs;

· mattwthompson opened on May 16, 2025

·  

0.3.0