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Topic: Chemical drawing and structure search  (Read 4061 times)

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Offline 408

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Chemical drawing and structure search
« on: December 14, 2013, 03:44:16 AM »
When a program like scifinder uses structure search, how does this work?  Does it like overlay the structures and look for a match while taking into consideration bond rotations, or does it convert a structure to a number and then compare numbers?

I am working on a website that requires a structure search functionality, are there already drawing programs that I can incorporate into it for free without copyright violation, or would I have to hire someone to make my own drawing software?

Thanks!

Offline discodermolide

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Re: Chemical drawing and structure search
« Reply #1 on: December 14, 2013, 05:58:42 AM »
I think such programs use connection tables for comparison purposes.
Incorporation of drawing software can be expensive, however there are a few free ones around, for example check out the google results for "chemical drawing software".
The LME editor from Novartis is free, all you have to do is acknowledge them.

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Offline 408

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Re: Chemical drawing and structure search
« Reply #2 on: December 14, 2013, 12:58:32 PM »
Thanks for the LME editor, I think this is exactly what I want!  I need it to be searching a user-created database on the website, and I'll run it by one of my programmers to see if it will work for this!

Offline 408

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Re: Chemical drawing and structure search
« Reply #3 on: December 24, 2013, 12:54:26 AM »

Incorporation of drawing software can be expensive,


Aaaand I am outsourcing this to India.  Got quotes from North American companies.   :o :o :o :o

Also, Disco, do you have any other examples of drawing programs that can be incorporated in a site without cost.  (beyond the financial molestation by developers) 

Offline Borek

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Re: Chemical drawing and structure search
« Reply #4 on: December 24, 2013, 03:31:00 AM »
Have you checked the literature? I am sure there must be some algorithms described (when it comes to the substructure search). I remember reading some overview of the methods used, but for the life of me, I can't remember any details. Don't even remember if it was a paper, blog post, web page, or just a post from teh mailing list.

Edit: http://en.wikipedia.org/wiki/Substructure_search
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Offline discodermolide

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Re: Chemical drawing and structure search
« Reply #5 on: December 24, 2013, 06:12:30 AM »

Incorporation of drawing software can be expensive,


Aaaand I am outsourcing this to India.  Got quotes from North American companies.   :o :o :o :o

Also, Disco, do you have any other examples of drawing programs that can be incorporated in a site without cost.  (beyond the financial molestation by developers)


That is the only one I am aware of. All the freeware costs when you actually want to do something productive with it.
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Offline 408

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Re: Chemical drawing and structure search
« Reply #6 on: December 24, 2013, 11:07:52 AM »
Have you checked the literature? I am sure there must be some algorithms described (when it comes to the substructure search). I remember reading some overview of the methods used, but for the life of me, I can't remember any details. Don't even remember if it was a paper, blog post, web page, or just a post from teh mailing list.

Edit: http://en.wikipedia.org/wiki/Substructure_search

Did not even consider that this sort of meta-chemistry would be in the literature. will check it out.

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