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fix: docker build issues fix
1 parent 35ce1ad commit 35b6523

2 files changed

Lines changed: 9 additions & 3 deletions

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app/scripts/nmr-cli/Dockerfile

Lines changed: 8 additions & 2 deletions
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@@ -12,6 +12,12 @@ WORKDIR /app
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ENV BASE_NMRIUM_URL=https://nmriumdev.nmrxiv.org/
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ENV NMR_PREDICTION_URL=https://nmrshiftdb.nmr.uni-koeln.de/NmrshiftdbServlet/nmrshiftdbaction/quickcheck
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# Install Java (OpenJDK 17 for Ubuntu Noble)
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RUN apt-get update && \
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apt-get install -y --no-install-recommends openjdk-17-jre && \
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apt-get clean && \
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rm -rf /var/lib/apt/lists/*
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COPY package.json ./
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RUN npm install
@@ -20,8 +26,8 @@ COPY . ./
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RUN npm run build
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#install the nmr-cli as a global package
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# for example, nmr-cli parse-spectra -u https://cheminfo.github.io/bruker-data-test/data/zipped/aspirin-1h.zip
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# Install the nmr-cli as a global package
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# For example, nmr-cli parse-spectra -u https://cheminfo.github.io/bruker-data-test/data/zipped/aspirin-1h.zip
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# 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"
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RUN npm install . -g
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app/scripts/nmr-cli/package.json

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@@ -24,7 +24,7 @@
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"mf-parser": "^3.6.0",
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"ml-spectra-processing": "^14.19.0",
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"nmr-processing": "^22.1.0",
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"playwright": "^1.56.1",
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"playwright": "1.56.1",
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"yargs": "^18.0.0"
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},
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"devDependencies": {

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