first add

docker/Dockerfile

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+FROM mambaorg/micromamba:cuda12.4.1-ubuntu22.04
+ARG ROOT_PASSWD="micromamba"
+ENV ROOT_PASSWD=${ROOT_PASSWD}
+
+USER root
+RUN <<EOT
+#!/bin/bash
+apt update
+apt install vim git sudo bash-completion wget curl htop jq bzip2 npm unzip libz-dev libgomp1 libblas-dev liblapack-dev libzmq3-dev -y
+echo "mambauser ALL=(ALL) NOPASSWD: ALL" | sudo tee -a /etc/sudoers > /dev/null
+echo "mambauser:${ROOT_PASSWD}" | chpasswd
+EOT
+
+USER mambauser
+ENV LILLYMOL_HOME=/home/mambauser/LillyMol \
+    BUILD_DIR=Linux \
+    BUILD_BDB=1 \
+    BUILD_PYTHON=1
+RUN <<EOT
+#!/bin/bash
+echo "alias conda=micromamba" >> /home/mambauser/.bashrc
+echo "alias mamba=micromamba" >> /home/mambauser/.bashrc
+micromamba create -n lillymol python=3.10 pybind11 absl-py protobuf pandas scipy -y
+echo "mamba activate lillymol" >> /home/mambauser/.bashrc
+git clone https://github.com/IanAWatson/LillyMol /home/mambauser/LillyMol
+EOT
+
+WORKDIR /home/mambauser/LillyMol
+RUN <<EOT
+#!/bin/bash
+npm install -g @bazel/bazelisk
+cd src
+bash ./build_third_party.sh
+python update_python_in_workspace.py /home/mambauser/LillyMol/src/WORKSPACE
+bazelisk -h
+make all
+EOT
+
+# /home/mambauser/LillyMol/src/Molecule_Lib/linear_fingerprint_test.cc
+# line 373 EXPECT_EQ(_sfc.nbits(), 5l);

docker/docker-compose.yml

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+version: '3'
+services:
+  app:
+    build: 
+      context: .
+      dockerfile: Dockerfile
+      args: 
+        CUDA_VERSION: 12.4
+    image: hotwa/lillymol:20250213
+    container_name: lilly_mol
+    volumes:
+      - ../test:/LillyMol/test
+    command: >
+      bash -c "tail -f /dev/null"