RetroPrecursorSelectionΒΆ

Retro-precursor-selection running procedure

Note This source code works on Linux and has been tested on Ubuntu 16.04 with Python 3.6.

  1. Clone the repository:

$ git clone https://wdjang@bitbucket.org/kaistsystemsbiology/retro-precursor-selection.git

  1. Create and activate a conda environment (It takes less than 30 seconds):

$ conda env create -f environment.yml
$ conda activate SSA

Example

$ python run_ssa.py -i 'CCCCN'[SMILES of target product] -o output[Name of output directory]

Three output files are generated in a folder that is newly created after computation: molecule_type.txt, predicted_precursors.txt, reaction_center.txt

Run time of this source code is usually ~60 seconds.