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Pull requests: openforcefield/yammbs

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Pull requests list

Use MDAnalysis for internal coordinate analysis
#198 opened Nov 25, 2025 by mattwthompson • Draft
2 of 10 tasks
1
1
Add geomeTRIC as non-default minimization engine
#195 opened Nov 24, 2025 by fjclark Loading…
1
2
Add more torsion metrics
#191 opened Nov 21, 2025 by fjclark Loading…
1
@mattwthompson
7
Improve torsion RMSD analysis
#187 opened Nov 11, 2025 by mattwthompson Loading…
2 tasks done
1
@mattwthompson
1
Use only topological angles in internal coordinate analysis
#181 opened Oct 31, 2025 by mattwthompson Loading…
1
12
Document creating MoleculeStore from QM SDF files
#177 opened Oct 27, 2025 by mattwthompson • Draft
1
2
Optionally include hydrogens in RMSDs
#143 opened May 20, 2025 by mattwthompson • Draft
1
@j-wags
9
Rewrite mapping InChI keys?
#135 opened Apr 22, 2025 by lilyminium • Draft
@mattwthompson
4
Use RDKit for internal coordinate analysis
#126 opened Apr 14, 2025 by mattwthompson • Draft
1
@mattwthompson
10
Have get_internal_coordinates operate on one conformer
#119 opened Apr 9, 2025 by mattwthompson • Draft
@mattwthompson
1
ProTip! Exclude everything labeled bug with -label:bug.