How to be Max: Difference between revisions
Jump to navigation
Jump to search
No edit summary |
No edit summary |
||
| (4 intermediate revisions by the same user not shown) | |||
| Line 1: | Line 1: | ||
== | == Fe and Chemistry Commons == | ||
This is the directory in which all of Fe is located: | This is the directory in which all of Fe is located: | ||
/nfs/exj/Fe | /nfs/exj/Fe | ||
| Line 9: | Line 9: | ||
*https://docs.google.com/spreadsheets/d/1MYvCNoIxxluvPR1J7eVogw68ESWIoCRMYSvWh9FnFwc/edit?gid=1892642148#gid=1892642148 | *https://docs.google.com/spreadsheets/d/1MYvCNoIxxluvPR1J7eVogw68ESWIoCRMYSvWh9FnFwc/edit?gid=1892642148#gid=1892642148 | ||
== AB3 == | == AB3 == | ||
Code lives in GitLab, but will be deprecated soon due to Chemistry Commons. | |||
ssh epyc | |||
'''Important commands''' | '''Important commands''' | ||
sudo docker restart redis | |||
sudo docker restart ab3 | |||
sudo docker container ls | |||
sudo docker logs --since 30m ab3 | |||
==Chemistry Commons== | ==Chemistry Commons== | ||
| Line 28: | Line 28: | ||
== Covalent 3D Building == | == Covalent 3D Building == | ||
The built molecules are stored in: | The built molecules are stored in: | ||
/nfs/exk/copipeline | |||
Use this guide to run Covalent 3D Building: | Use this guide to run Covalent 3D Building: | ||
*https://wiki.docking.org/index.php?title=Covalent_Library_Preparation_2024 | *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: