SIME

HTML GUI for SIME and flask.

Setup

For better results, create a conda environment and activate it like:

conda create -n SIME python

then:

conda activate SIME

Then install all needed dependencies from requirements.txt in the following way:

pip install -r requirements.txt

Start Flask server :

python main.py

Then type the following line in your browser to load SIME software GUI.

Use the parameters as needed, and click Submit to generate your in-silico library of fully assembled macrolides.

The resulting info file and smile file(s) will be found in LIBRARIES folder with the time stamp within the file names.