Comments (2)
Purely checking for connected parts breaks down when someone wants to specify, e.g. a monomer in a monolayer as a chain
.
So we need some mechanism to select arbitrary compounds and identify them as chains.
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Works for chain
and res
labeling. Diverting related issue to #45
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Related Issues (20)
- Performance improvements for large compounds HOT 2
- Readthedocs build fails for PR
- Add a function that will flatten a Compound, but group connected components
- Wrong atomtypes when saving compound HOT 3
- Update README
- Speeding up add_bond. HOT 11
- condense function gets "confused" when a molecule contains unbound particles
- energy minimization and rigid models
- Minor Error in docstring HOT 1
- Update Github actions
- Potential bug with freud_generate_bonds HOT 2
- HOOMD4 release HOT 5
- Incompatibility with GSD 3
- Bad smiles unit test failing HOT 3
- Improving performance in the gsd writer HOT 5
- Add to_rdkit functionality
- Extensive memory usage for fill box
- CI failing
- New treelib (1.7) mess up the print_hierarchy output
- `Compound.add` scale quite badly with big list
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