Welcome group members
Welcome to the lab. This page is designed for new group members, our collaborators and anyone else who wishes to access our cluster via ssh.
Guides
Cluster access
Group members have access to several cluster. Each one is separate.
- Cluster 1 - Toronto Cluster - Therese can set you up.
- Apply for SciNet Account - if you need it
- Cluster 0 - Legacy UCSF cluster - Therese can set you up.
- Cluster 2 - new UCSF cluster - not ready yet.
- UCSF Shared Cluster] - if you need it. Teague can help you get set up.
Access from home
Good habits
Set aside a quiet hour once a month to review your disk usage, and compress, delete or move excessive usage. There are disk quotas and we do monitor them. We will make additional space available for needed lab work, but we need your cooperation to keep the signal to noise ratio high.
Synchrotron trips
We can help arrange to store your data in a safe place. Ask before you leave.
Third party software and databases
Some of the third party software that we maintain includes:
- CSD
- ppilot
- openeye
- cactvs
- chemaxon
- molinspiration
- AMSOL
Updates
Some software must be updated or at least attended to annually due to license expiry. Otherwise, we generally update software on an as-needed basis. If you want something updated, ask us and give us some time. Even better, if you can take the lead, it will get done faster almost for sure.
When you leave the lab
Please discuss with Teague or Therese or John one month before you leave the lab to agree on which of your files will remain. We can provide you with portable disks so you can take software and data with you, if you like. If you want to take the lab software with you, we can help with that too.
Miscellaneous
Brenda is at /raid5/backonce/joha/DB3/5_BRENDA2SDF/ORG_BRENDA_MOL_FILES_PREP/brenda_031306.ism mysql is at mysql -u joha -p*secret* -h (brenda-machine-name-ask-jji) brenda wombat is at ~jerome/sets/wombat/wombat_20062/wombat.20062.sdf.gz