SynthI

SynthI is a open-source tool for synthons-based library design written by Laboratoire-de-Chemoinformatique from University of Strasbourg

Setup

Anaconda3 is already install on /nfs/soft2/. To activate:

$ source /nfs/soft2/anaconda3/bin/activate

Install Anaconda3 on your computer

$ wget https://repo.anaconda.com/archive/Anaconda3-2021.11-Linux-x86_64.sh 

$ sh Anaconda3-2021.11-Linux-x86_64.sh
  Welcome to Anaconda3 5.3.1
  In order to continue the installation process, please review the license
  agreement.
  Please, press ENTER to continue
  .
  .
  .
  Anaconda3 will now be installed into this location:
  /home/khtang/anaconda3
  [/home/khtang/anaconda3] >>> /nfs/home/khtang/anaconda3
  PREFIX=/mnt/nfs/home/khtang/anaconda3
  .
  .
  .
  Do you wish the installer to initialize Anaconda3
  in your /nfs/home/khtang/.bashrc ? [yes|no]
  [no] >>> no
  Do you wish to proceed with the installation of Microsoft VSCode? [yes|no]
  >>> no

$ source /<path to anaconda3>/bin/activate

Download and setup SynthI

Install dependencies

If you are on the cluster, SynthI is installed on /nfs/soft2/SynthI

$ source /nfs/soft2/anaconda3/bin/activate SynthI-env
$ conda deactivate //to exit environment

Install stand-alone

$ git clone https://github.com/Laboratoire-de-Chemoinformatique/SynthI.git
$ cd SynthI
$ source /<path to anaconda3>/bin/activate
(base) $ conda env create -f SynthI_environment.yml  -p /home/user/anaconda3/envs/synthI_env
(base) $ conda activate /home/user/anaconda3/envs/synthI_env
(synthI_env) $

Usage

The scripts are to be use as a Python library inside of customized script as in you can package it up using setuptools and install the package into your virtual environment or copy into your script as a module

Detailed guide is here