Synthesis Planner

Download docker image: download

Please, contact Timur Gimadiev to get the password: TimRGimadiev@kpfu.ru

Setup and run:

1. Loading docker image:

   cat planner.tar.gz | docker load

2. SDF file with target molecule (ex: aspirin.sdf) should exist in your workdir. Run synthesis via python within docker container:

sudo docker run -it –rm -e target=aspirin -e steps=3000 -e chromo=5 -e ps=100 -e cpu=4 -v $PWD:/mnt planner:latest

Customize settings:

• target - name of SDF file with target molecule

• steps - number of genetic algorithm iterations

• chromo - length of the chromosome

• ps - population size

• cpu - numper of CPU to use

The process of searching for synthesis paths can be monitored in the log file in current directory.