SynthI
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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