How to be Max: Difference between revisions

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- Look at guide in https://docs.google.com/document/d/1b5BvlcbFbhpbc3ZJQ3ehd1ussrMTcd2UyMEk7yXi58I/edit?usp=sharing
== 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

Latest revision as of 21:59, 15 July 2025

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:

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

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

Covalent 3D Building

The built molecules are stored in: 

/nfs/exk/copipeline

Use this guide to run Covalent 3D Building:

Retrieved from "http://wiki.docking.org/index.php?title=How_to_be_Max&oldid=16752"