The Volatile Chemist
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Inorganic/Basic Chemistry Programming Applications
I posted this in another section, but figured it was better here, as people who aren't interested in programming or models would still benefit.
I know a pretty good deal of programming skills that I would like to implement into programming, but I don't know of any basic/inorganic chemistry
programming applications. Suggestions? Only suggest if you can explain the technique or algorithm or if it's a simple application. (Or if you can
point to an article explaining it). Thanks!
Nathan
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aga
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This is a difficult one really, as so much stuff already exists.
Are you looking for the basis of a programming project that has a useful result ?
What springs to mind is a kind of log book, where an experiment is designed, documented, and the results recorded, then the whole thing edited to
refine the 'process' to finally arrive at a method that works best (for the individual chemist doing the thing).
Naturally it'd have to be web-based, and searchable, so anyone wishing to make substance X could find those methods and chose the one that has the
outcome they desire.
Not totally certain it'd be a Good Idea, but there's a suggestion.
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The Volatile Chemist
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Quote: Originally posted by aga  | This is a difficult one really, as so much stuff already exists.
Are you looking for the basis of a programming project that has a useful result ?
What springs to mind is a kind of log book, where an experiment is designed, documented, and the results recorded, then the whole thing edited to
refine the 'process' to finally arrive at a method that works best (for the individual chemist doing the thing).
Naturally it'd have to be web-based, and searchable, so anyone wishing to make substance X could find those methods and chose the one that has the
outcome they desire.
Not totally certain it'd be a Good Idea, but there's a suggestion. |
Thanks! It's certailnly a good idea, but not for me as I'm not too smooth with the online stuff...
I don't mean major things, but sort of minor programs, like calculators. I just don't know what needs calculated in chemistry! 
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Boron Trioxide
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Well if you are looking to get started with a calculator there are plenty of things you could make.
Such as:
-A reaction would be plugged in and it would output the Gibbs Free energy (this is based off tables you should be able to find on the internet
-A stoichiometry calculator (either balancing equations or one where it would take the atomic weight into account and would give the equivalent
stoichiometry in mass units)
- Possibly a lookup table so you could input a compound and it would suggest what useful chemicals can be made from it, or what experiments could be
done with the compound
Just a few idle thoughts
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Chemosynthesis
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I really like Boron Trioxide's ideas, particularly a Gibb's Free Energy calculator with built in tables and an ability to input data not already saved
in the program as an update.
All the scripts I can think of are more biochemically oriented, and seem too complicated for the moment.
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Texium
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I did actually manage to find a website that balances chemical equations, but it isn't all that great, because it won't tell you if the equation you
put in actually makes any sense. It does balance it if it's possible. Also, it doesn't accurately predict products either. I don't know if that's even
a feasible thing to attempt to program, but it would be really cool if it was able to do that.
http://www.webqc.org/balance.php
Maybe there could be a combination of the two, which calculates the Gibbs free energy and displays the balanced equation, telling the user whether or
not it's viable.
Also, shouldn't this go in the computational forum?
[Edited on 3-30-2014 by zts16]
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Chemosynthesis
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;It's cross posted due to lack of traffic, I believe.
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aga
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This is sounding good.
A Useful program !
Been a long time since i wrote or saw one of those.
[Edited on 30-3-2014 by aga]
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aga
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I'd buy that for a dollar !
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The Volatile Chemist
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Thanks for the Ideas! I'll get back to you all when some of them are a reality.
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