Egon Willighagen wrote:
> But, that said, you indicate to not assert no rights, which would put
> it, if I understood things correctly, in the public domain. Using a
> PDDL or CC0 license would simply make that statement more clear across
> the legal differences around the world regarding data.

That would be a bit like me walking over to your house, standing in your front 
door, and telling passers-by, "Hey, I don't mind if you come into this house!"  
I can't put something into the public domain that I don't own.

As I said to Peter, this is a collection, to the best of my knowledge 
collections are not subject to copyright, and all of the data in the collection 
was freely provided.  Beyond that, I'll make no claims at all.

> Thanx to your contribution of it to Public Domain!

You're welcome, but I'm not claiming it's public domain.  It's just useful and 
freely available.  But this dialog about copyright is distracting us from the 
real importance of the data.

The goal is to provide a CURRENT list of available screening compounds.  We've 
had a number of customers who had spent massive amounts of time and 
computational resources on virtual screening, only to discover when they tried 
to order that over 50% of their virtual hits are no longer available for sale, 
or were bogus to begin with.  Typical screening-compound suppliers turn over 
their entire catalog every two years, so a one-year-old catalog means 50% of 
the compounds may not be available.  We try to keep eMolecules as current as 
possible, so if you use this data, you'll improve your overall throughput. 

To give one real-life example, we contacted one supplier to order 50 compounds 
that were in their catalog.  They responded by quoting for ... one compound.  
It turned out that in spite of their claim that the compounds were in stock, in 
fact they were only synthesized on request, with a three-month lead time and 
lower than 50% success with their actual chemistry.  Our response?  That 
supplier is no longer in the eMolecules screening collection.  But their 
compounds are still in other collections that are widely used for virtual 
screening.

We don't claim to have a perfect collection of data, but we think it's pretty 
good.  By providing the eMolecules collection freely, we help the community, 
and we help our customers.  If you use our data for your virtual screening, 
there's a good chance we'll be able to actually buy 90-95% of the hits you send 
us.  Or you can order directly from the suppliers if you like.

Craig

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