a demonstration portal from CSI

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Hi All:

Chemical Semantics, Inc. (CSI) is applying the semantic web techniques to computational chemistry.

We have built a portal for the demonstration purpose, which is demo386.chemsem.com.

After the registration, you are able to publish your output files from many quantum chemistry packages, including NWChem, on our portal. Now we use cclib (http://cclib.github.io) to parse the output files. So our portal supports all quantum chemistry packages cclib is currently parsing.

Here is the procedure to upload a output file on our portal:

1) click "add publication" button.
2) Fill out the information about title, abstract, category,etc.
3) click "Save changes", and a "Data sets" tab appears.
4) click "Browse" button, select the output file you want to upload.
5) select "Add output file" option in the dropdown box (not "upload only").
6) click "Upload file".

That's it!

Any comments and suggestions are welcome.

Just Got Here
Threads 1
Posts 4
a data management portal for computational chemistry
Hi All,

We finally release our beta-testing portal for the public. https://www.chemsem.com

After the registration, you are able to publish your output files from many quantum chemistry packages, including NWChem, on our portal.

Here is the procedure to upload an output file to our portal:

1) click "Add publication" button.
2) click "Browse" button, and select the output file you would like to upload.
3) select "Add output file" option from the dropdown box for "Select a File Type"
4) click "Upload file" button
5) You could fill out some basic information about your publication such as title, abstract, category, etc
6) click "Publish" green button.

That's it!

If you would like to know the details about our portal, please read our publication on JPCA:

http://pubs.acs.org/doi/abs/10.1021/acs.jpca.6b10489

Any comments and suggestions are welcome!


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