Installation

Check our AQME installation in 2 mins video for a quick installation guide. In a nutshell, AQME and its dependencies are installed as follows:

1. Create and activate the conda environment where you want to install the program. If you are not sure of what this point means, check out the "Users with no Python experience" section. This is an example for Python 3.10, but it also works for other Python versions (i.e., 3.7, 3.9 and 3.11):

conda create -n aqme python=3.10
conda activate aqme

2. Install AQME using conda-forge:

conda install -c conda-forge aqme

3. Update AQME to the latest version (do not skip this step!):

pip install aqme --upgrade

4. (Just if the installation with conda-forge is too slow) Users might install AQME using pip, then install RDKit and OpenBabel with conda-forge:

pip install aqme
conda install -c conda-forge rdkit
conda install -c conda-forge openbabel

Installation of extra requirements

Extra requirements if xTB or CREST are used (compatible with MacOS and Linux only):

conda install -y -c conda-forge xtb

conda install -y -c conda-forge crest

Extra requirements if CMIN is used with ANI models:

pip install torch torchvision torchani

Warning

Known incompatibilities:

• RDKit cannot be installed through pip install rdkit in Windows when Anaconda prompts are used