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jubal
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Joined: 06 Feb 2017
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PostPosted: Mon Feb 06, 2017 1:08 pm    Post subject: We need ideas! Reply with quoteFind all posts by jubal

Hello WebQC Chemical forum users,

My name is Jubal M, and I am a Senior Computer Science at Appalachian State University in North Carolina. Myself and three of my fellow students must complete a research project for the semester as a part of our involvement in a STEM scholarship program. We are not actively pursuing any financial gain otherwise.

We've thought of several ideas, but one that we have become interested in is making the lives of Chemists a bit easier with computing.
This website is already full of fantastic tools, but we would like to form some sort of "suite program" that would perform some of the common tasks chemists need regularly all from one user interface.

So, our question to you is:

Is there already a program that serves a suite of tools to use in chemistry?

Could you suggest a grouping of tools that would be used together frequently?

Is there any particular thing you find yourself doing often, and have always thought it could be automated / Have you always desired a tool to do X, Y, or Z?

Are there any ongoing projects relating chemistry and computing that you are aware of?

Please, do not hesitate to suggest anything! If a project seems to big to you, remember that we have 4 minds to split it between, and we are open to collaboration with anyone.

Thanks!

You can contact me at: martinjb@appstate.edu or leave a reply!
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engineer7
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Joined: 31 Aug 2015
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PostPosted: Thu Feb 09, 2017 4:07 am    Post subject: Reply with quoteFind all posts by engineer7

Hello!

Pls, have a look at www.cas.org

127 million of various chemicals listed in there, along with some tools.

As far as building useful website for chemists concerned, having no Artificial Intelligence at hand you will be limited to the basic tools: unit converters, simple equations etc. So, you would have to concentrate on the interface, mainly.

If you have unlimited funds, I would recommend you to take on "Creating a substance with pre-defined characteristics." So, if you said your computer "I need a powder with 2-3 micron grains, able to withstand 1300 Celsius in Fluoride atmosphere. Powder to be of yellow color and edible", the computer would come with full description of technological process, parameters, equipment list, energy consumption and estimated production costs.

***
Or you can choose something in-between of the above extremes.

Good luck!
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