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Topic: Open Access Scientific Databases (Read 5374 times)
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Zanthius
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Posts: 941
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Chemists test Chematica's ability to generate synthetic routes
Summary
The Chematica program was used to autonomously design synthetic pathways to eight structurally diverse targets, including seven commercially valuable bioactive substances and one natural product. All of these computer-planned routes were successfully executed in the laboratory and offer significant yield improvements and cost savings over previous approaches, provide alternatives to patented routes, or produce targets that were not synthesized previously.
https://phys.org/news/2018-03-chemists-chematica-ability-synthetic-routes.html
Now, this is only going to be used by big companies, and rich universities, since it is so expensive. If we can make an open source version of something like this, it might benefit all of humanity to a much higher degree.
Look at these guys:
Meet the Anarchists Making Their Own Medicine
The Four Thieves Vinegar Collective is a network of tech-fueled anarchists taking on Big Pharma with DIY medicines.
https://motherboard.vice.com/en_us/article/43pngb/how-to-make-your-own-medicine-four-thieves-vinegar-collective
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« Last Edit: August 10, 2018, 12:24:42 am by Zanthius »
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Zanthius
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Two women are starting to work with adding reactions to https://www.ratedreactions.com tomorrow, so hopefully, I will soon have much more reactions there.
I am trying to figure out how to make canonical SMILES. There is an article about it here, http://ctr.wikia.com/wiki/Convert_a_SMILES_string_to_canonical_SMILES, but I am programming with PHP/Javascript/HTML, and lots of those algorithms seem to be written in C which I don't think I can execute from my web server. I think it should be possible to convert a SMILES string to canonical SMILES in PHP. I only need to use this algorithm before I save SMILES into the database, and after people have drawn reaction schemes. So it doesn't necessarily need it to go as fast as C code.
Any help would be greatly appreciated.
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« Last Edit: August 15, 2018, 12:00:42 am by Zanthius »
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Death 999
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We did. You did. Yes we can. No.
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how large are these programs? I suspect they could be small, in which case converting from C to php could take a modest amount of time for anyone familiar with both languages.
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Death 999
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Posts: 3875
We did. You did. Yes we can. No.
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that file is not so big, but the include of indigo.h makes it big enough that this would not be lightly done.
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