Install RDKit 2015-03 Build on Ubuntu 14.04 / Linux Mint 17
By Güngör Budak
- One minute read - 160 wordsRDKit is an open source toolkit for cheminformatics. It has many functionalities to work with chemical files.
Follow the below guide to install RDKit 2015-03 build on an Ubuntu 14.04 / Linux Mint 17 computer. Since Ubuntu packages don’t have the latest RDKit for trusty, you have to build RDKit from its source.
Install Dependencies
1sudo apt-get install flex bison build-essential python-numpy cmake python-dev sqlite3 libsqlite3-dev libboost1.54-all-dev
Download the Build
1cd /usr/local
2sudo wget http://sourceforge.net/projects/rdkit/files/rdkit/Q1_2015/RDKit_2015_03_1.tgz
3sudo tar -xzf RDKit_2015_03_1.tgz
4sudo mv rdkit-Release_2015_03_1/ rdkit
5cd rdkit/
6sudo mkdir build
Set Environment Variables
1vim ~/.bashrc
Enter following three lines at the end of .bashrc
1export RDBASE="/usr/local/rdkit"
2export PYTHONPATH="$RDBASE:$PYTHONPATH"
3export LD_LIBRARY_PATH="$RDBASE/lib"
1source ~/.bashrc
Download InChi API
Optional, remove the argument -DRDK_BUILD_INCHI_SUPPORT=ON in the next step if you skip.
1cd $RDBASE/External/INCHI-API
2sudo bash download-inchi.sh
Build
1cd $RDBASE/build
2sudo cmake -DRDK_BUILD_INCHI_SUPPORT=ON ..
3sudo make
4sudo make install
Verify
1python
2>>> import rdkit
3>>> rdkit.rdBase.rdkitVersion
4'2015.03.1'
Please comment if you have any issue with this installation.