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Merged
NishaSharma14 merged 4 commits into from
Feb 19, 2026
+78 −77
Merged

feat: update nmr-cli #104

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5a999b4
chore(nmr-cli): update dependencies
hamed-musallam Feb 19, 2026
d5fc451
feat(nmr-cli): update nmrium core dependencies
hamed-musallam Feb 19, 2026
80e73d4
refactor(nmr-cli): replace 'chromium' with 'firefox' for spectra imag…
hamed-musallam Feb 19, 2026
e83e4ff
chore(nmr-cli): update playwright to version 1.58.2
hamed-musallam Feb 19, 2026
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9 changes: 5 additions & 4 deletions app/scripts/nmr-cli/Dockerfile
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Original file line number Diff line number Diff line change
@@ -1,10 +1,12 @@
# build the image ` docker build --tag nmr-cli . `
# run the container ` docker run -it nmr-cli bash `

FROM mcr.microsoft.com/playwright:v1.56.1-noble
FROM mcr.microsoft.com/playwright:v1.58.2-noble

SHELL ["/bin/bash", "-o", "pipefail", "-c"]

# Downgrade to Node 22
RUN npm install -g n && n 22 && hash -r

WORKDIR /app

Expand All @@ -26,10 +28,9 @@ COPY . ./

RUN npm run build


# Install the nmr-cli as a global package
# For example, nmr-cli parse-spectra -u https://s3.uni-jena.de/nmrxiv/production/archive/d5ec45db-d984-46e9-bb72-c43fd4a463fa/Sali_Eth.zip -s
# For example, nmr-cli parse-spectra -u https://cheminfo.github.io/bruker-data-test/data/zipped/aspirin-1h.zip
# nmr-cli predict -n "1H" --id 1 --type "nmr;1H;1d" --shifts "1" --solvent "Dimethylsulphoxide-D6 (DMSO-D6, C2D6SO)" -m $"\n Ketcher 6122516162D 1 1.00000 0.00000 0\n\n 16 17 0 0 0 0 0 0 0 0999 V2000\n 1.1954 -4.6484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9258 -4.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0622 -4.1483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.9258 -5.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.1954 -5.6533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2.0644 -6.1483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7902 -4.1495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6574 -4.6498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3.7964 -6.1512 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0\n 4.6596 -5.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5228 -4.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5277 -6.1421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 6.3895 -4.6477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 5.5216 -3.1488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 7.2548 -4.1466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.1215 -4.6455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 3 1 2 0 0 0 0\n 1 5 1 0 0 0 0\n 5 6 2 0 0 0 0\n 6 4 1 0 0 0 0\n 4 2 1 0 0 0 0\n 2 3 1 0 0 0 0\n 4 9 1 0 0 0 0\n 9 10 2 0 0 0 0\n 10 8 1 0 0 0 0\n 8 7 2 0 0 0 0\n 7 2 1 0 0 0 0\n 8 11 1 0 0 0 0\n 10 12 1 0 0 0 0\n 11 13 1 0 0 0 0\n 11 14 2 0 0 0 0\n 13 15 1 0 0 0 0\n 15 16 1 0 0 0 0\nM END"
RUN npm install . -g



124 changes: 62 additions & 62 deletions app/scripts/nmr-cli/package-lock.json
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20 changes: 10 additions & 10 deletions app/scripts/nmr-cli/package.json
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Expand Up @@ -15,23 +15,23 @@
"nmr-cli": "./build/index.js"
},
"dependencies": {
"@zakodium/nmr-types": "^0.5.0",
"@zakodium/nmrium-core": "^0.5.6",
"@zakodium/nmrium-core-plugins": "^0.6.25",
"axios": "^1.13.2",
"file-collection": "^6.5.0",
"@zakodium/nmr-types": "^0.5.2",
"@zakodium/nmrium-core": "^0.6.5",
"@zakodium/nmrium-core-plugins": "^0.6.39",
"axios": "^1.13.5",
"file-collection": "^6.6.0",
"json-stream-stringify": "^3.1.6",
"lodash.merge": "^4.6.2",
"mf-parser": "^3.6.0",
"ml-spectra-processing": "^14.19.0",
"nmr-processing": "^22.1.0",
"openchemlib": "^9.19.0",
"playwright": "1.56.1",
"ml-spectra-processing": "^14.20.0",
"nmr-processing": "^22.5.0",
"openchemlib": "^9.20.0",
"playwright": "1.58.2",
"yargs": "^18.0.0"
},
"devDependencies": {
"@types/lodash.merge": "^4.6.9",
"@types/node": "^25.0.8",
"@types/node": "^25.3.0",
"@types/yargs": "^17.0.35",
"ts-node": "^10.9.2",
"typescript": "^5.9.3"
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2 changes: 1 addition & 1 deletion app/scripts/nmr-cli/src/parse/prase-spectra.ts
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Original file line number Diff line number Diff line change
Expand Up @@ -38,7 +38,7 @@ function generateNMRiumURL() {
}

async function launchBrowser() {
return playwright.chromium.launch();
return playwright.firefox.launch();
}

async function captureSpectraViewAsBase64(nmriumState: Partial<NmriumState>): Promise<Snapshot[]> {
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