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Add RDKit (#225)
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Co-authored-by: Evan Stanton <evan.h.stanton@gmail.com>
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ianstanton and EvanHStanton authored Jul 14, 2023
1 parent fdd753f commit 49ed072
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36 changes: 36 additions & 0 deletions contrib/rdkit/Dockerfile
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ARG PG_VERSION=15
FROM quay.io/coredb/c-builder:pg${PG_VERSION}
USER root

RUN apt-get update && apt-get install -y \
build-essential \
libreadline-dev \
zlib1g-dev \
flex \
bison \
libxml2-dev \
libxslt-dev \
libssl-dev \
libxml2-utils \
xsltproc \
ccache \
cmake \
gcc \
libboost-all-dev \
libfreetype6-dev \
postgresql-server-dev-all

ARG RELEASE=Release_2023_03_2
ARG RDBASE=rdkit-${RELEASE}

# Build and Install RDKit
RUN wget https://github.com/rdkit/rdkit/archive/${RELEASE}.tar.gz && \
tar xvf ${RELEASE}.tar.gz && \
cd ${RDBASE} && \
mkdir build && \
cd build && \
cmake -DRDK_BUILD_PGSQL=ON \
-DRDK_BUILD_PYTHON_WRAPPERS=OFF \
-DRDK_BUILD_CPP_TESTS=OFF \
-DPostgreSQL_CONFIG_DIR=/usr/bin .. && \
make -j8
18 changes: 18 additions & 0 deletions contrib/rdkit/Trunk.toml
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[extension]
name = "rdkit"
version = "4.3.0"
repository = "https://github.com/rdkit/rdkit/tree/master/Code/PgSQL/rdkit"
license = "BSD-3-Clause"
description = "Cheminformatics functionality for PostgreSQL."
homepage = "https://www.rdkit.org/"
documentation = "https://www.rdkit.org/docs/index.html"
categories = ["data_transformations"]

[build]
postgres_version = "15"
platform = "linux/amd64"
dockerfile = "Dockerfile"
install_command = """
sh rdkit-Release_2023_03_2/build/Code/PgSQL/rdkit/pgsql_install.sh
"""

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