Arch Linux User Repository

Here is PKGBUILD file for the new version (2021_03_3):

pkgname=rdkit
pkgver=2021_03_3
pkgrel=1
pkgdesc="RDKit - A collection of cheminformatics and machine-learning software written in C++ and Python."
arch=("i686" "x86_64" "armv7h")
url="http://rdkit.org/"
license=('BSD')
depends=(python python-numpy python-cairocffi python-pillow boost boost-libs sqlite cairo eigen)
makedepends=('cmake>=3.1')
source=("https://github.com/rdkit/rdkit/archive/Release_${pkgver}.tar.gz")
sha256sums=('e95f07adaee9280df077cb147210ee75e16957d81687ab0836d62ebf1f6f715f')
conflicts=('rdkit-python2' 'rdkit-git')
provides=(rdkit)

build() {
  cd ${srcdir}/${pkgname}-Release_${pkgver}

  mkdir -p build
  cd build

  cmake .. \
    -DCMAKE_BUILD_TYPE=Release \
    -DRDK_INSTALL_INTREE=OFF \
    -DCMAKE_INSTALL_PREFIX=/usr \
    -DRDK_BUILD_INCHI_SUPPORT=OFF \
    -DBoost_NO_BOOST_CMAKE=ON \
    -DRDK_BUILD_CAIRO_SUPPORT=ON
  make
}

package() {
  cd ${srcdir}/${pkgname}-Release_${pkgver}/build
  make DESTDIR=${pkgdir} install 
}

I'd also be interested in a new release/an update. Is this still maintained?

The installation seems to be OK, but I don't have rdkit.chem, is this normal? otherwise how can I get rdkit.chem?

@riteme: I also got a compilation crash on Manjaro, gcc 10.2.0 when updating to Python3.9. Following your suggestion the package did compile but was broken and Chem could not even be imported from rdkit. To my surprise recompiling maeparser 1.2.4-3 and coordgen 1.4.2-2 from source did solve the issue, although I had previously up-to-date versions from "extra" installed.

Consider adding -DRDK_BUILD_CPP_TESTS=OFF to cmake. Some tests got compile errors on my system (Manjaro, GCC 10.1.0). Meanwhile, CMakeLists.txt says "disabling (it) can speed up builds".

Please update PKGBUILD:

--- PKGBUILD.old    2020-02-19 20:17:30.912687743 +0300
+++ PKGBUILD    2020-02-19 20:16:58.946353419 +0300
@@ -1,31 +1,38 @@
 # Maintainer: Samo Turk <samo.turk@gmail.com> 
+
 pkgname=rdkit
-_pkgname=RDKit
-pkgver=2019_09_1
+pkgver=2019_09_3
 pkgrel=1
 pkgdesc="RDKit - A collection of cheminformatics and machine-learning software written in C++ and Python."
 arch=("i686" "x86_64" "armv7h")
 url="http://rdkit.org/"
-license=('New BSD License')
-depends=( 'bison' 'boost' 'boost-libs' 'cmake' 'flex' 'python' 'python-numpy' 'sqlite3' 'python-cairocffi' 'python-pillow' 'eigen3' )
+license=(custom)
+depends=(python python-numpy boost boost-libs sqlite cairo eigen)
+makedepends=('gcc>=4.8' 'clang>=3.9' 'cmake>=3.1')
 source=("https://github.com/rdkit/rdkit/archive/Release_${pkgver}.tar.gz")
-sha256sums=('bfcb3c094cd0e7ec6fbebacde71f29f61df71601eb3d577eb295fd45771513eb')
-conflicts=('rdkit-python2' 'rdkit-git')
+sha256sums=('88bbc298eb6c17584471b17a34e202b1da3d59d92ea5b6b6dcda635b739f76f2')
+conflicts=(rdkit-git)
+provides=(rdkit)

 build() {
   cd ${srcdir}/${pkgname}-Release_${pkgver}
-  cmake . \
+
+  mkdir -p build
+  cd build
+
+  cmake .. \
     -DCMAKE_BUILD_TYPE=Release \
-    -DRDK_INSTALL_INTREE=0 \
+    -DRDK_INSTALL_INTREE=OFF \
     -DCMAKE_INSTALL_PREFIX=/usr \
-    -DPYTHON_LIBRARY=/usr/lib/libpython3.7m.so \
-    -DPYTHON_INCLUDE_DIR=/usr/include/python3.7m/ \
-    -DPYTHON_EXECUTABLE=/usr/bin/python \
-    -DRDK_BUILD_INCHI_SUPPORT=OFF
+    -DBoost_NO_BOOST_CMAKE=ON \
+    -DRDK_BUILD_INCHI_SUPPORT=OFF \
+    -DRDK_BUILD_CAIRO_SUPPORT=ON
+
   make
 }

 package() {
-  cd ${srcdir}/${pkgname}-Release_${pkgver}
+  cd ${srcdir}/${pkgname}-Release_${pkgver}/build
+
   make DESTDIR=${pkgdir} install 
 }

Arch updated the Python3 upstream to version 3.7, breaking the RDKit build. I got it to rebuild by changing the -DPYTHON_LIBRARY and -DPYTHON_INCLUDE_DIR to 3.7 instead of 3.6 in the PKGBUILD. This seems to have fixed it.

@yoowul: Thanks, this has been fixed + bump to current release (2018_03_2)

This fails to build:

:: Checking rdkit integrity...
==> ERROR: conflicts contains invalid characters: ','
:: failed to verify rdkit integrity