iSynthesis

Download docker image: download

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

Setup and run:

1. Loading docker image:

   cat isynthesis.tar.gz | docker load

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

sudo docker run -it –rm -e reagents=1000 -e steps=3000 -e target=bevantolol -e cpu=4 -v $PWD:/mnt isynthesis:latest

Customize settings:

• reagents - number of building blocks to start from

• steps - number of MCTS iterations

• target - name of SDF file with target molecule

• cpu - numper of CPU to use

Every 100 iterations the results will be updated to a text file results.txt in the current folder. The process of searching for synthesis paths can be monitored in the log file in current directory.