[Zinc-fans] Different ZINC codes same coordinate file.

[John J. Irwin]

Hi Jeff

Thank you for your email. You are quite correct about this significant 
book keeping problem. Other calls on my time have kept me from fixing 
it. I hope to get this and several other problems fixed in January when 
I will return to ZINC. I hope you'll be able to work around it, and that 
it won't keep you from using ZINC until I can get it fixed.

Thanks for your interest, and your patience.

John


Jeffrey Dyason wrote:
> I ran into a problem when analysing some DOCK results from a subset of the 
> Lead Like database (643959 compounds) I downloaded (as mol2 files) from 
> the ZINC website in September. It appears as if there are quite a few 
> cases where different ZINC codes have exactly the same mol2 file (except 
> for the code) associated with them. The case that illustrates this is the 
> compound "2-diethylamino-1-[2-(2-naphthyl)-4-quinolyl]-ethanol", using 
> grep to search the above Lead Like database shows this name shows up 8,273 
> times. An example of three ZINC codes which show this are 00042098, 
> 00040570 and 05600191. When you search on the ZINC website for these three 
> codes the information returned looks correct and they all look like 
> different compounds, but if you download the mol2 file associated with 
> each compound, then they are all the same except for the ZINC code. I'm 
> not sure if this occurs for any other compound as this is the only one 
> that turned up in my DOCK search.
>
>
> Bye Jeff.
> -----------
> Jeff Dyason                                    e-mail: 
> J.Dyason at griffith.edu.au
> Institute for Glycomics http://www.griffith.edu.au/glycomics
> Griffith University                          (Gold Coast Campus)  
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