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openforcefield / yammbs Public

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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

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3 of 10 tasks

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2

Add geomeTRIC as non-default minimization engine

#195 opened Nov 24, 2025 by fjclark

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3

Add more torsion metrics

#191 opened Nov 21, 2025 by fjclark

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7

Use only topological angles in internal coordinate analysis

#181 opened Oct 31, 2025 by mattwthompson • Draft

Document creating MoleculeStore from QM SDF files

#177 opened Oct 27, 2025 by mattwthompson • Draft

2

Optionally include hydrogens in RMSDs

#143 opened May 20, 2025 by mattwthompson • Draft

9

Rewrite mapping InChI keys?

#135 opened Apr 22, 2025 by lilyminium • Draft

4

Have get_internal_coordinates operate on one conformer

#119 opened Apr 9, 2025 by mattwthompson • Draft

1

ProTip! Updated in the last three days: updated:>2026-01-01.

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