Hi,

I have used the CSD for my third year project. One of the sections requires us to explain what algorithms we have used. I was wondering if there was a formal pseudocode for the similarity search when comparing two molecules. I have looked at the source code but it's a bit complex.

Is there any pseudocode for the methods in the documentation?

Cheers, Alex

Hi Alex,

similarity searching of the CSD follows the implementation described in:

http://scripts.iucr.org/cgi-bin/paper?S0021889810000452

that is to say by comparing fingerprints of the probe molecule and of a structures from the CSD.

I hope this is enough for your project; if not, please get back to me and I will happily provide more information.

Best wishes

Richard

 

 

 

Hi I have used the CSD for my two year project. I also seek solution - Is there any pseudocode for the methods in the documentation?

 

 

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dich vu giup viec nha uy tín giúp việc nhà giá rẻ

Hi Hope,

Can you tell me which methods you have used and for which you would like documentation and pseudocode?  Is it the similarity searching that Alex used, where the reference given above should be sufficient?

Best wishes

Richard

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