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New version: PDBTools v1.0.0 #99399

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merged 1 commit into from
Jan 23, 2024

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## Breaking changes:

- The `element` field of the `Atom` structure is now called `pdb_element`. If `element(::Atom)` is called, the value of the `pdb_element` field will be retrieved if not empty and not `"X"`. 
- The `atomic_number(::String)` was removed, as it was type-piracy because the function was defined in `AtomsBase`. Use `atomic_number(Atom(name="NT3"))` instead. 

## New features

- `select_with_vmd` supports a `AbstractVector{<:PDBTools.Atom}` as input. It will write a temporary PDB file and run VMD.
- `pdb_element` and `charge` are now exported.

UUID: e29189f1-7114-4dbd-93d0-c5673a921a58
Repo: https://github.com/m3g/PDBTools.jl.git
Tree: 22b872f1ecb452af4ff86937f5641ba408ddfdca

Registrator tree SHA: 17aec322677d9b81cdd6b9b9236b09a3f1374c6a
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Your new version pull request met all of the guidelines for auto-merging and is scheduled to be merged in the next round.


If you want to prevent this pull request from being auto-merged, simply leave a comment. If you want to post a comment without blocking auto-merging, you must include the text [noblock] in your comment. You can edit blocking comments, adding [noblock] to them in order to unblock auto-merging.

@JuliaTagBot JuliaTagBot merged commit 147665b into master Jan 23, 2024
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@JuliaTagBot JuliaTagBot deleted the registrator-pdbtools-e29189f1-v1.0.0-5d2684dafc branch January 23, 2024 19:37
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2 participants