[Zinc-fans] Molecular weight cutoff

[John J. Irwin]

Hi Andrew

[Cleaning out very old mailbox entries after finishing grant season. 
Sorry this is so late.]

We do have filtering rules, which are intended to help produce high 
quality, useful ligands for docking, and to filter out molecules that 
are pretty sure will cause headaches for most later on, either during 
docking, or for experimental testing. The rules are available here: 
http://filtering.docking.org/. Unfortunately, there is no way to bypass 
these rules, but....

If you want to override these rules, please write us at support at 
docking.org to explain. We find this discussion useful to help us 
understand users' need, and we are happy to either modify the rules 
and/or provide a temporary way around them if we can understand why you 
need it.

Hope this helps.

John

UCSF ZINC Team



Andrew Stelzer wrote:
> When calculating protonation states and partial charges using the  
> upload feature can one specify to ignore certain filtering  
> restrictions such as MW, chiral centers etc?
>
> Andrew
>
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