rdkit-chem gem

GEM for RDKIT, an Open-Source Cheminformatics Software

Environment

Prerequisites

• cmake 3.8 or later
• curl
• tar, sed, make (those should be present anyway)
• SWIG 2 or later
• python header (python-dev)
• sqlite (sqlite3-dev)
• boost > 1.58 (libboost-all-dev)
• gcc - no later than 9.3.0, current code does not work with gcc-10

Install

gem install openbabel

It downloads the sources, compiles and installs RDKIT with the ruby bindings. The installation may last very long - please be patient.