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

Code lives in GitLab, but will be deprecated soon due to Chemistry Commons.

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