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News: Paul Reiche and Fred Ford want to continue the story they started when they created Star Control II — The Ur-Quan Masters. «Happy days and jubilation!» «But wait!» «There is something wrong here... something which makes my sheath retract and my talons ooze.» «Please, Captain, we need your help!»

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Author Topic: Open Access Scientific Databases  (Read 502 times)
Zanthius
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Re: Open Access Scientific Databases
« Reply #15 on: August 09, 2018, 10:57:14 pm »

Quote
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:

Quote



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
« Last Edit: August 10, 2018, 12:24:42 am by Zanthius » Logged
Zanthius
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Re: Open Access Scientific Databases
« Reply #16 on: August 14, 2018, 11:55:17 pm »

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.
« Last Edit: August 15, 2018, 12:00:42 am by Zanthius » Logged
Death 999
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Re: Open Access Scientific Databases
« Reply #17 on: August 15, 2018, 02:59:12 pm »

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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Zanthius
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Re: Open Access Scientific Databases
« Reply #18 on: August 15, 2018, 09:15:47 pm »

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.

I also think it would be easy for someone that is familiar with many different programming languages.

I am not educated as a software engineer, and I am not very familiar with C, Python, or Java.  I am most familiar with PHP, Javascript, HTML, and LaTeX.
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Zanthius
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Re: Open Access Scientific Databases
« Reply #19 on: August 28, 2018, 05:52:36 pm »

Here is a C-algorithm for making canonical SMILES:

https://github.com/epam/Indigo/blob/master/utils/indigo-cano/main.c
« Last Edit: August 28, 2018, 06:14:19 pm by Zanthius » Logged
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Re: Open Access Scientific Databases
« Reply #20 on: August 29, 2018, 04:54:05 pm »

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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Zanthius
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Re: Open Access Scientific Databases
« Reply #21 on: August 29, 2018, 06:10:54 pm »

that file is not so big, but the include of indigo.h makes it big enough that this would not be lightly done.

I see, but all the functions in indigo.h are probably not necessarily used, so maybe only some parts of indigo.h needs to be converted.

Anyhow, I guess I could hire some freelancer to do it for me from one of these sites:  https://fitsmallbusiness.com/best-freelance-websites-small-business/
« Last Edit: August 29, 2018, 08:46:07 pm by Zanthius » Logged
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