![]() PYTHONPATH: make sure it includes $RDBASEĬmake. The following are required if you are planning on using the Python wrappers: OS X: DYLD_LIBRARY_PATH: make sure it includes $RDBASE/lib and wherever the boost shared libraries were installed Linux: LD_LIBRARY_PATH: make sure it includes $RDBASE/lib and wherever the boost shared libraries were installed RDBASE: the root directory of the RDKit distribution (e.g. Building the RDKit ¶įetch the source, here as tar.gz but you could use git as well:Įnsure that the prerequisites are installed If you have any problems with this step, check the boost installation instructions. bootstrap.sh -with-libraries=serialization bootstrap.sh -with-libraries=python,serialization The boost site has detailed instructions for this, but here’s an overview: usr/local/src/boost_1_58_0)īuild the required boost libraries. There is a workaround for this below in the (see FAQ) section.ĭownload the boost source distribution from the boost web siteĮxtract the source somewhere on your machine (e.g. ![]() We’ve seen at least one example on a Fedora system where cmake compiled using a user-installed version of boost and then linked against the system version. If you do have a version of the boost libraries pre-installed and you want to use your own version, be careful when you build the code. This may require that you install a sqlite3-dev package. This probably means that you need to install the python-dev package (or whatever it’s called) for your linux distribution. The following are required if you are planning on using the Python wrappers if your linux distribution doesn’t have an appropriate package. Visual Studio 2015: it may be that older versions of the compiler also work, but we haven’t tested them.Ĭmake. It will automatically be disabled when this older compiler is used.Ĭlang v3.9: it may be that older versions of the compiler also work, but we haven’t tested them. G++ v4.8: though note that the SLN parser code cannot be built with v4.8. This means that the compilers used to build it cannot be completely ancient. Starting with the 2018_03 release, the RDKit core C++ code is written in modern C++ for this release that means C++11. Thanks to Gianluca Sforna’s work, binary RPMs for the RDKit are now part of the official Fedora repositories:Įddie Cao has produced a homebrew formula that can be used to easily build the RDKit Building from Source ¶ $ sudo apt-get install python-rdkit librdkit1 rdkit-data How to install RDKit with Conda ¶Ĭreating a new conda environment with the RDKit installed requires one single command similar to the following:: The conda source code repository is available on github and additional documentation is provided by the project website. A possible (but a bit more complex to use) alternative is provided with the smaller and more self-contained Miniconda. The easiest way to get Conda is having it installed as part of the Anaconda Python distribution. It has several analogies with pip and virtualenv, but it is designed to be more “python-agnostic” and more suitable for the distribution of binary packages and their dependencies. It supports the packaging and distribution of software components, and manages their installation inside isolated execution environments. Cross-platform using Conda ¶ Introduction to Conda ¶Ĭonda is an open-source, cross-platform, software package manager. One way to avoid polluting the main Python 3.9.4 package area is to create a virtual environment that you install packages into as I have done for pyobjc, pyobjc-core, and Qt 5.15.Below a number of installation recipes is presented, with varying degree of complexity. The last PyAudio module that I see was last updated in 2017 and very likely not compatible with Python 3.9.4. If you have installed Xcode, or the command-line tools for Xcode 12.4, these place a Python v3.8.2 into /usr/bin, and if you do not make the preceding PATH adjustments, it is that older Python3 that you get by default, and one that won't let you install modules into it. Library/Frameworks/amework/Versions/3.9/binĪnd though the Python 3.9.4 installer updates your PATH statement for Bash, it still does not do so for the Zsh shell, so back to your ~/.zshrc dot file for one last change:Įxport PATH="/Library/Frameworks/amework/Versions/3.9/bin:$" It will create a Python 3.9 folder in your /Applications folder, deposit python3, idle3, etc in /usr/local/bin as links back to: Next, you install Python 3.9.4 (universal) directly from (not using brew) - which is a normal macOS package installer. ![]() your Zsh shell dot file (~/.zshrc):Īnd then from the Terminal, run the following to make that PATH current:
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