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libs envolving *Periodic Elements* and chemical calculations
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augury
l33t
l33t


Joined: 22 May 2004
Posts: 718
Location: philadelphia

PostPosted: Sat Dec 08, 2012 3:34 am    Post subject: libs envolving *Periodic Elements* and chemical calculations Reply with quote

I want to write a program that will database chemicals particularly by element. i.e


1 mol KCl
+
1 mol NaCl
__________
1 mol K >> that element
1 mol Na >> that element
2 mol Cl >> that element

...and these elements are now tallied...

OK, so, basic chemical "reciepe" that will be tracked ect.


Is there a lib, language or some standardized opensource ID for periodic elements, prior work to refer to? Like, if I re-index the Periodic Chart this is somewhat foolish, no?
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jpc22
Apprentice
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Joined: 29 Jan 2012
Posts: 194

PostPosted: Thu Jan 03, 2013 4:00 am    Post subject: Reply with quote

found something that might interest you in a quick glance at the zugaina portage overlay search engine. there might be more in the sci-chemistry category.

sci-chemistry/bodr

``The Blue Obelisk Data Repository lists many important chemoinformatics data such as element and isotope properties, atomic radii, etc. including references to original literature. Developers can use this repository to make their software interoperable.``
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augury
l33t
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Joined: 22 May 2004
Posts: 718
Location: philadelphia

PostPosted: Sun Jan 27, 2013 2:02 am    Post subject: Reply with quote

Looks like it has what I want. Looks like I need to learn advanced XML now. ARGGG!

I can only write in C++ so far. :(
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augury
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Joined: 22 May 2004
Posts: 718
Location: philadelphia

PostPosted: Sun Jan 27, 2013 2:10 am    Post subject: Reply with quote

What I'm looking to do is write a program library package to record inorganic chemicals which are added to a tank, calculate the remaining chemicals after some of the tank is emptied, determine the amount of chemical that were removed, print that as a reciept, and instruct chemicals to be added again...and we return to the beginning.

This is for a fertilizer company I am starting.

I was thinking sqlite would be the way to record. So transferring this data into the sqlite may be the best way to go. Suggestions?

I imagine this may to esoteric for integration.
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