From 49ed0725a837fc8df08167170d171564a22a7d2c Mon Sep 17 00:00:00 2001
From: Ian Stanton <ian@coredb.io>
Date: Fri, 14 Jul 2023 18:34:04 -0400
Subject: [PATCH] Add RDKit (#225)

Co-authored-by: Evan Stanton <evan.h.stanton@gmail.com>
---
 contrib/rdkit/Dockerfile | 36 ++++++++++++++++++++++++++++++++++++
 contrib/rdkit/Trunk.toml | 18 ++++++++++++++++++
 2 files changed, 54 insertions(+)
 create mode 100644 contrib/rdkit/Dockerfile
 create mode 100644 contrib/rdkit/Trunk.toml

diff --git a/contrib/rdkit/Dockerfile b/contrib/rdkit/Dockerfile
new file mode 100644
index 00000000..e6c0e869
--- /dev/null
+++ b/contrib/rdkit/Dockerfile
@@ -0,0 +1,36 @@
+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
diff --git a/contrib/rdkit/Trunk.toml b/contrib/rdkit/Trunk.toml
new file mode 100644
index 00000000..3b0dc7a4
--- /dev/null
+++ b/contrib/rdkit/Trunk.toml
@@ -0,0 +1,18 @@
+[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
+    """
+