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Just like Elixir does, I think it would be great to have atoms so we can use them to handle errors
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My point is that are different molecules elements on their own or is the individual atom the element? Should we mark up sodium chloride as `NaCl` or `NaCl` or even as text `NaCl`? I asked this same th…
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Hello,
Thank you for developing such a useful tool. I have some issues with some PDB entries (like 2hol). The pdb file has some missing atoms for example in U46 there is no base and the U residue i…
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Really this represents the conversion of "INSERT" atoms to "UPDATE" atoms.
- [ ] Given BudUnit and a ChangeUnit with a set of insert atoms convert those that should be UPDATES to update and delete a…
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Some keys `self.dyn.atoms.info`, such as `"real_time"` and `"density"`, are not necessarily updated before Atoms objects are written out.
For example, these are set in [get_stats](https://github.c…
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Hi, patrick
I noticed that you made some changes in residue_constant to add ligand atom default information to rigid group, but why `num_ligand_atoms=8`
When we coded ligand atom, we were sup…
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Hi guys, and thanks for this library!
I'm quite new in React, and currently looking at solutions for handling forms. I've tried the likes of RHF / Tanstack Form based solutions, but always to find …
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Since going with atomic design pattern is a good idea, I want to create multiple atoms molecules for the project. later in organisms, template and pages we can just make use of various versions of ato…
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When running code with the main branch, I get:
```
(dep:0: SislDeprecation: specie is deprecated, use species instead. [>=0.15] [removed in 0.16])
```
I think it is a bad idea to make `specie`…
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According to this paper ( https://pubs.acs.org/doi/10.1021/acs.jpclett.3c00856 ) it seems that it may be reasonable to disable the D3 contributions arising from cations in some cases. This is impleme…