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daverona/rdkit

By daverona

•Updated over 4 years ago

RDKit (Open-Source Cheminformatics Software)

Image
2

2.9K

daverona/rdkit repository overview

⁠daverona/rdkit

ubuntu⁠ pipeline status

alpine⁠ pipeline status

This is a repository for Docker images of RDKit⁠ (Open-Source Cheminformatics Software) library.

⁠Quick Start

Run the container:

docker container run --rm \
  daverona/rdkit \
  python3 -c "import rdkit;print(rdkit.__version__)"

It will show the version of RDKit built in the container.

If you want a Python shell with RDKit available, run the container:

docker container run --rm \
  --interactive --tty \
  daverona/rdkit

⁠Advanced Usages

⁠Copy to Another Docker Image

To copy RDKit from this image to yours not as base image, add the following:

# Replace Release_2020_03_5 with the version you want on the next two lines
ARG RDKIT_HOME=/usr/local/rdkit/Release_2020_03_5
COPY --from=daverona/rdkit:Release_2020_03_5 $RDKIT_HOME $RDKIT_HOME
RUN apt-get update \
  && apt-get install --yes --quiet --no-install-recommends \
    libboost-iostreams1.65.1 \
    libboost-python1.65.1 \
    libboost-regex1.65.1 \
    libboost-serialization1.65.1 \
    libboost-system1.65.1 \
    libpython3.6 \
    python3 \
    python3-cairo \
    python3-numpy \
    python3-pil \
    python3-pip \
  && apt-get clean && rm -rf /var/lib/apt/lists/* \
  && python3 -m pip install --no-cache-dir --upgrade pip \
  && pip install --no-cache-dir "pandas>=0.25.0" \
  && ln -s $RDKIT_HOME/lib/python3.6/site-packages/rdkit /usr/local/lib/python3.6/dist-packages/rdkit
ENV LD_LIBRARY_PATH=$RDKIT_HOME/lib:$LD_LIBRARY_PATH

⁠References

Tag summary

Content type

Image

Digest

Size

121.9 MB

Last updated

about 6 years ago

docker pull daverona/rdkit