Related Issues (19)
- Add CI/tests
- mappings to ring structures should not always share atoms
- Add a mapping save and load from mapping functions HOT 1
- Simulation example HOT 1
- speed up and scale up! HOT 2
- clean up repo HOT 1
- Add bead mass
- Finegraining united atom to all-atom HOT 3
- Idea: non chemistry based grammar
- CG_System not completely populating bonding informaiton in snapshots HOT 3
- switch from openbabel to rdkit HOT 2
- SMILES matching on UA need a better warning or different functionality
- Mapping of mass from atomistic to cg beads failing because of how pybel smarts matching works
- Improve the mapping operator HOT 1
- Update install instructions in the docs
- Add a more informative warning about mass_scale
- Idea: fixed-index mapping HOT 3
- Move container to ghcr HOT 1
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