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RDKit is a collection of cheminformatics and machine-learning software written in C++ and Python.
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FROM ubuntu:16.04
RUN apt-get update && apt-get upgrade -y
RUN apt-get install flex bison build-essential python-numpy cmake python-dev sqlite3 libsqlite3-dev libboost-all-dev wget unzip -y
WORKDIR /usr/local/
RUN wget https://github.com/rdkit/rdkit/archive/Release_2016_03_5.zip
RUN unzip Release_2016_03_5.zip
RUN mv rdkit-Release_2016_03_5 rdkit
WORKDIR /usr/local/rdkit
RUN mkdir build
WORKDIR /usr/local/rdkit/External/INCHI-API
RUN bash download-inchi.sh
WORKDIR /usr/local/rdkit/build
RUN cmake -DRDK_BUILD_INCHI_SUPPORT=ON ..
RUN make
RUN make install