How to be Max

FE and Chemistry Commons

This is the directory in which all of Fe is located:

/nfs/exj/Fe

Check out the ReadMe file for further details

Enumeration

Look at the Google Docs guide for details about how to run Enumeration:

• https://docs.google.com/document/d/1b5BvlcbFbhpbc3ZJQ3ehd1ussrMTcd2UyMEk7yXi58I/edit?usp=sharing

Look at the Google Sheets for details about previously run enumerations:

• https://docs.google.com/spreadsheets/d/1MYvCNoIxxluvPR1J7eVogw68ESWIoCRMYSvWh9FnFwc/edit?gid=1892642148#gid=1892642148

AB3

ssh epyc

Important commands

sudo docker restart redis
sudo docker restart ab3
sudo docker container ls
sudo docker logs --since 30m ab3

Chemistry Commons

• To restart, rerun the runner on gitlab.docking.org

Ongoing bugs:

• AB3 data send failure.

ZINC20 Loading

• https://wiki.docking.org/index.php/LoadingZINC21

Covalent 3D Building

The built molecules are stored in:

/nfs/exk/copipeline

Use this guide to run Covalent 3D Building:

• https://wiki.docking.org/index.php?title=Covalent_Library_Preparation_2024