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

• Group Meeting
• Tutorials
• Reimbursement Instructions

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

• How to generate ssh keys securely
• How_to_create_a_vpn/ssh_tunnel

Good habits

Set aside a quiet time every month to review your disk usage, and compress, delete or move excessive usage.

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 

• Dock Users' Meeting Minutes