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13 changes: 12 additions & 1 deletion CHANGELOG.md
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Expand Up @@ -60,7 +60,7 @@ All notable changes to this project are documented here, in
rows and 83 drawn labels it is the first example to exercise the package at the scale of
a whole molecule rather than a handful of sites.
- A third example, `9gsp_antigenic_regions`: influenza H1 hemagglutinin, uncleaved (PDB
9GSP), with HA1 colored by classical antigenic site from Table 2 of Wilson et al. 2015
9GSP), with HA1 colored by classical antigenic region from Table 2 of Wilson et al. 2015
Virology 485:252-62. 9GSP deposits the whole trimer rather than one protomer, so its 1491
CSV rows and 150 drawn labels cover three chains without any assembly being generated.
- Support for Python 3.14.
Expand Down Expand Up @@ -119,6 +119,17 @@ All notable changes to this project are documented here, in
all five because a residue named in the CSV is drawn whatever the heteroatom options say.
Only the first view pins a camera, and no view draws labels into the scene any more, so
that page has no **Labels** button -- the site or the substitution is a tooltip instead.
- The `9gsp_antigenic_regions` example is rebuilt on that same shape, with H1's own
comparisons: the classical antigenic regions of H1 HA1, the same with the N-glycans
hidden,
then the sites that differ between A/California/07/2009 and subclade D.3.1
(A/Missouri/11/2025), then the four that differ between D.3.1 and D.3.1.1
(A/Andalucia/PMC-00977/2025), then that last comparison again with HA1 155 -- where G155E
arises on the D.3.1.1 background -- picked out in the same indigo the first two views give
antigenic region Sa. 12 of the 37 modeled 2009-to-D.3.1 substitutions, and 1 of the 4
D.3.1-to-D.3.1.1 ones, land inside the antigenic regions the first two views draw. 9GSP
deposits the whole trimer, so every CSV names all three protomers rather than relying on
symmetry. Its drawn labels are gone too, so that page also has no **Labels** button.
- **The whole input is now a single YAML spec file**, and the CLI is
`prot-struct-viz spec.yaml` with no other options. Everything that was a flag is a key
in that file, so a rendered page has one reviewable description rather than a shell
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18 changes: 12 additions & 6 deletions docs/examples.md
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Expand Up @@ -51,8 +51,10 @@ prot-struct-viz spec.yaml

## Antigenic regions of influenza H1 hemagglutinin

The same job across a deposited assembly rather than a generated one: 9GSP contains all three
protomers, so the CSV annotates every one of them — 1491 rows and 150 drawn labels.
**The same five views over a deposited assembly rather than a generated one**: 9GSP contains
all three protomers, so every CSV here annotates each of them by name, and the four sites that
separate two subclades come to twelve rows. As in the H3 example, only the first view pins a
camera and only the first draws the glycans from its CSV.

<!-- Bare filename in the iframe, source-relative path in the Markdown link — see the note
on the first example for why the two differ. -->
Expand All @@ -72,10 +74,14 @@ prot-struct-viz spec.yaml

| file | what it is |
| --- | --- |
| [`spec.yaml`](https://github.com/jbloomlab/prot-struct-viz/blob/main/examples/9gsp_antigenic_regions/spec.yaml) | the whole input: one view over the deposited trimer |
| [`coloring.csv`](https://github.com/jbloomlab/prot-struct-viz/blob/main/examples/9gsp_antigenic_regions/coloring.csv) | 1491 rows across three chains; 150 ask for a drawn label |
| [`title.md`](https://github.com/jbloomlab/prot-struct-viz/blob/main/examples/9gsp_antigenic_regions/title.md) | the caption below the viewer |
| [`make_coloring_csv.py`](https://github.com/jbloomlab/prot-struct-viz/blob/main/examples/9gsp_antigenic_regions/make_coloring_csv.py) | generates `coloring.csv` from a numbering map |
| [`spec.yaml`](https://github.com/jbloomlab/prot-struct-viz/blob/main/examples/9gsp_antigenic_regions/spec.yaml) | the whole input: five views sharing one YAML anchor, over the deposited trimer |
| [`antigenic-regions-w-glycans.csv`](https://github.com/jbloomlab/prot-struct-viz/blob/main/examples/9gsp_antigenic_regions/antigenic-regions-w-glycans.csv) | 1491 rows: every modeled residue of all three protomers, and every sugar |
| [`antigenic-regions.csv`](https://github.com/jbloomlab/prot-struct-viz/blob/main/examples/9gsp_antigenic_regions/antigenic-regions.csv) | 1464 rows: the same without the glycan rows, which is what lets that view's `glycans: hide` take them away |
| [`california-2009-to-d-3-1.csv`](https://github.com/jbloomlab/prot-struct-viz/blob/main/examples/9gsp_antigenic_regions/california-2009-to-d-3-1.csv) | 111 rows: 37 sites to paint, once per protomer. Everything unnamed falls back to `default_color` |
| [`d-3-1-to-d-3-1-1.csv`](https://github.com/jbloomlab/prot-struct-viz/blob/main/examples/9gsp_antigenic_regions/d-3-1-to-d-3-1-1.csv) | 12 rows, the same shape over a shorter span |
| [`d-3-1-1-with-g155e.csv`](https://github.com/jbloomlab/prot-struct-viz/blob/main/examples/9gsp_antigenic_regions/d-3-1-1-with-g155e.csv) | 15 rows: those 12 plus HA1 155 in the indigo the first two views give antigenic region Sa, which is the one view here painting two classes of site at once |
| [`antigenic-regions-w-glycans.md`](https://github.com/jbloomlab/prot-struct-viz/blob/main/examples/9gsp_antigenic_regions/antigenic-regions-w-glycans.md), [`antigenic-regions.md`](https://github.com/jbloomlab/prot-struct-viz/blob/main/examples/9gsp_antigenic_regions/antigenic-regions.md), [`california-2009-to-d-3-1.md`](https://github.com/jbloomlab/prot-struct-viz/blob/main/examples/9gsp_antigenic_regions/california-2009-to-d-3-1.md), [`d-3-1-to-d-3-1-1.md`](https://github.com/jbloomlab/prot-struct-viz/blob/main/examples/9gsp_antigenic_regions/d-3-1-to-d-3-1-1.md), [`d-3-1-1-with-g155e.md`](https://github.com/jbloomlab/prot-struct-viz/blob/main/examples/9gsp_antigenic_regions/d-3-1-1-with-g155e.md) | the caption for each view — every input here is named after the view that reads it |
| [`make_coloring_csv.py`](https://github.com/jbloomlab/prot-struct-viz/blob/main/examples/9gsp_antigenic_regions/make_coloring_csv.py) | generates all five CSVs from a numbering map |

## Influenza B neuraminidase active site

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