- The easiest and fastest way to install RDKit is to use the Anaconda package manager. Here is what I did to install RDKit with Anaconda on my Linux computer.
- RDKit is an open source cheminformatics software toolkit which can be called from Python and includes API’s to generate SVG representations of chemical structures.
- For Bash, put something like this in your $HOME/.bashrc: export RDBASE=$HOMEBREW_PREFIX/opt/rdkit/share/RDKit.
- The official sources for the RDKit library. ... RDKit is a collection of cheminformatics and machine-learning software written in C++ and Python.
- Download rdkit-data linux packages for Debian, Ubuntu. Debian 12 (Bookworm). Debian Main amd64 Official.
- A high-level library for performing common RDKit tasks such as SMILES parsing, molecule normalization, etc. Uses the C++ API via bindings from rdkit-sys.
- Ultimately, using Anaconda worked. What follows are some notes on my process for setting up RDKit together with Jupyter on a macOS system running Mojave.
- The official sources for the RDKit library. ... RDKit is a collection of cheminformatics and machine-learning software written in C++ and Python.
- How to download and setup rdkit. Open terminal and run command. ... Also you may download zip file with rdkit https://github.com/rdkit/rdkit/archive/master.zip.
- The RDKit is a collection of cheminformatics and machine learning tools written in C++ and Python. It can be installed in Anaconda using the following steps