Parallel computation of descriptors for molecular chemistry.
This library is meant to be used by BBOMol or XAIMol. Thus, it is assumed here than one of these libraries is already installed and that the evomolenv environment is already set up. To install ChemDesc, type the following commands in the shell.
$ cd path/to/chemdesc/installation # Go to the directory in which you want chemdesc to be installed
$ git clone https://github.com/jules-leguy/ChemDesc.git # Clone ChemDesc
$ cd ChemDesc # Move into ChemDesc directory
$ conda activate evomolenv # Activate environment
$ conda install -c conda-forge dscribe==1.2.1 # Installing DScribe dependency
$ python -m pip install . # Install ChemDesc