Activate this newly created environment with the command:.Once Conda is installed, create a new environment with:.Note: our conda image will not work for Mac computers with an M1 chip, and you will need to install from source following our instructions above. We recommend using the Anaconda version with Python 3 since Python 2 is no longer maintained. First install Conda from the link above if you do not already have it. Installation via Conda: Conda is the recommended mode of installation for our package when you do not want to install from source. Conda is a package and environment manager application that lets users easily download and install python, R, C, Scala, Java and other programs, without needing to worry about dependencies. In this installation method, we build molSimplify from source, but get all other dependencies from conda. The detailed instruction is on our github page (, section titled “Installation via Conda”). This is the best option if you would like to modify the source code or get the most up to date code and features. Installation from Source: molSimplify can also be installed from source using Git. Please follow the instructions on Github for installation details. A prebuilt conda environment and script to download an M1-compatible copy of Tensorflow is present in our Github instructions to build molSimplify from source. Special Instructions for M1 Mac: For M1 Macs, please use miniforge for Mac OSX arm64 instead of the normal Anaconda installation. There are no specific memory or processor requirements, but we recommend disabling the force field ( -ffoption B) or switching to UFF from the default MMFF94 ( -ff uff) if poor performance is observed. These include Windows 7 to 10, OS X 10.10 to 10.13 and Ubuntu 14.14. System requirements: The code should work on any recent OS supporting Python 3. If you have a Mac with an M1 chip, you must install from source. If you have difficulties installing from source, we recommend Docker or Conda, where we maintain a static image of molSimplify that includes machine learning models that we have published. Install recommendations: For users who intend to develop (i.e., change the source code) with molSimplify, we recommend an install from source.
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