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code for generating fingerprints through marvinsketch
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Seerat

Joined: 11 Oct 2011
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Link to postPosted: Fri Mar 30, 2012 7:55 amPost subject: code for generating fingerprints through marvinsketch Reply with quote

code for generating fingerprints through marvinsketch

DanielSButler
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Joined: 22 Oct 2004
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Link to postPosted: Fri Mar 30, 2012 9:08 amPost subject: Reply with quote

Hi Seerat,

 

If I have understood your statement correctly, you are asking how one might generate fingerprints from Marvin Sketch?

Honestly, I don't think this can be done in Marvin Sketch but you can generated calculated properties which could be used as descriptor ?

You could access the structrual FP keys via a GROOVY script in IJC but these are generally for internal usage and should not be modified without good reason.

Please provide us more information on your intentions?

Thanks,

Daniel.

Seerat

Joined: 11 Oct 2011
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Link to postPosted: Fri Mar 30, 2012 10:15 amPost subject: Reply with quote

Hello Sir

Thanx for your reply

Actually i am doing Sub structural search using PHP and MYSQl where i have to generate fingerprints for my queryso that i can match these fingerprints with in the database to get the accurate results.

 

Seerat

tdudgeon
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Joined: 05 Oct 2004
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Link to postPosted: Fri Mar 30, 2012 12:08 pmPost subject: Reply with quote

If you are wanting to generate fingerprints programatically then this can be done using the APIs. If you need details on this then I would suggest posting a question to this forum as it is outside the scope of IJC:
https://www.chemaxon.com/forum/forum9.html

Tim

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