This is an application for detecting functional groups of a molecule, created using features from the compiled checkmol. This application was created thinking about providing a molecular descriptor in Python language for use in machine learning models.
Dependencies:
python3-dev python3-pip
Ex: Distros based on Debian/ubuntu.
$ sudo apt-get install python3-dev python3-pip
Via github
$ git clone https://github.com/jeffrichardchemistry/pyCheckmol
$ cd pyCheckmol
$ python3 setup.py install
$ pycheckmol-config
After installing the python package, as shown in the above code, go to the pyCheckmol folder directory downloaded from this repository: .../pyCheckmol/pyCheckmol
Using smiles string
$ cd .../pyCheckmol/pyCheckmol
$ python3 pyCheckmol.py -smi 'CCC(=O)OCCNC(=O)CCN(C)CCOCCNCC'
Using molecules file path
$ cd .../pyCheckmol/pyCheckmol
$ python3 pyCheckmol.py --path /path/to/file