Sending output to file? Also, documentation.

Two questions:

1. I am using Chemicalize to gather information on 6000 species (starting with nothing but their SMILES IDs). Right now I am taking several parameters shown in Chemicalize (polarizability, polar surface area, etc., as well as nothing the identities of the functional groups). Doing this by hand for 6000 molecules is obviously going to be very time-consuming. Is there a way to have Chemicalize send data to a flie, rather than me pasting numbers into a spreadsheet?

2. Is there documentation for how Chemicalize obtains the charges, polarizability, polar surface area, molecular surface area, pi energy, and Huckel localization numbers? If I am going to publish results of this I would want to add a little explanation.

 

Thanks very much for any information.

Hi Kenley,

1. Well, I am not quite sure if I get you right. You would want to run 6000 species through chemicalize, get some properties calculated, and then get the result into a file, right? 

First of all, I'd like to emphasize that all your compounds will go public if you are using chemicalize.

Entering 6000 queries there sounds really time consuming. We have software that can do that in batch, so that you upload all 6000 elements, and calculate all the properties you need - like in Microsoft Excel. That will speed your work up like crazy, but you have to pay for that. (For this option ping us on sales _at_ chemaxon.com).

On the other hand you can download your results from chemicalize too. If you use the Properties Viewer function, a button shows up on the top right corner, saying "Download results". That might be helpful too.

2. chemicalize itself does not have a documentation, however, it relies on our calculation tools. To read and cite the methods how these calculators are working you can check this page: https://docs.chemaxon.com/display/docs/Calculator+Plugins+User%27s+Guide

I hope this answer was helpful.

Best regards,

Janos