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Revert "refactor: parallelize parse spectra pipeline across concurrent worker…" #142

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Merged
NishaSharma14 merged 1 commit into from
Sep 1, 2026
Merged

Revert "refactor: parallelize parse spectra pipeline across concurrent worker…" #142

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9 changes: 2 additions & 7 deletions app/scripts/nmr-cli/Dockerfile
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Original file line number Diff line number Diff line change
Expand Up @@ -32,9 +32,6 @@ RUN apt-get update && \
apt-get clean && \
rm -rf /var/lib/apt/lists/*

# Downgrade to Node 22 for nmr-processing compatibility
RUN npm install -g n && n 22 && hash -r

COPY package.json ./

RUN npm install
Expand All @@ -43,11 +40,9 @@ COPY . ./

RUN npm run build

# Install nmr-cli as a global package
RUN npm install -g .

# Usage examples (run after `docker run -it nmr-cli bash`):
# nmr-cli parse-spectra -u https://s3.uni-jena.de/nmrxiv/production/archive/1368b8fd-3af7-48f7-8b6d-13de9c1ecf8b/492-62-6.zip -s
# 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
8 changes: 4 additions & 4 deletions app/scripts/nmr-cli/package-lock.json
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2 changes: 1 addition & 1 deletion app/scripts/nmr-cli/package.json
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Expand Up @@ -32,7 +32,7 @@
},
"devDependencies": {
"@types/lodash.merge": "^4.6.9",
"@types/node": "^26.4.0",
"@types/node": "^26.2.0",
"@types/yargs": "^17.0.35",
"ts-node": "^10.9.2",
"typescript": "^5.9.3"
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163 changes: 0 additions & 163 deletions app/scripts/nmr-cli/src/parse/browser-manager.ts
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