Discussion | DivCHED CCCE: Cheminformatics OLCC

JPEG and PDF

Quite a few tables online are in JPEG and PDF format. Is there a preferred method to get that data into an excel spreadsheet or is an online PDF to xls converter the only option?

On the install page it gives you directions on how to install the font set (there are several files). The download link takes you to the STIX fonts SourceForge site where you need to go to the files section. The following link however, will take you to the latest release (<a href="http://sourceforge.net/projects/stixfonts/files/Current%20Release/">http://sourceforge.net/projects/stixfonts/files/Current%20Release/</a>) and you will want to download the -word.zip file.

stix fonts

<a href="http://www.stixfonts.org/install.html">http://www.stixfonts.org/install.html</a>

STIX font

I followed the link and could not find where to download it; I would appreciate it if anyone could help direct me to the proper location. Also, how exactly do we use it? Does it plug into Microsoft Word?

Thanks for adding the article

Thanks for adding the article regarding the difference between SSD's and HDD's, it was a very good read. That would make sense as to why smart phones are much more quicker to turn on that desktops.

Excel, Google Sheets, OpenOffice/LibreOffice Calc, csv

With focus shifting to openness, it would have been great had the open source LibreOffice Calc (or even OpenOffice Calc) or Google Sheets stood up to Microsoft's proprietary Excel. Unfortunately they don't, as of now: a strictly personal opinion. (Excel is not available on Linux platforms, and that is a major problem!) When number of data items is a constraint, csv files are a great help. They can be read by all the above spreadsheet applications; all spreadsheet applications can output/export csv files. Handling csv files is easy using a programming language like Python. But this topic is not about programming languages. Regards, ~Milind

MS Excel is a must, but keep its limit in mind

I also agree that MS Excel is the most commonly used applications that students should get familiar with. However, when the amount of data that you are dealing with becomes bigger than what MS Excel can handle, you cannot use MS Excel. For example, the maximum size of a spreadsheet that the current version of Excel can support is 1,048,576 (rows) by 16,384 (columns). (For Excel 97-2003, it was much smaller, 65,536 rows by 256 columns). If you run a high-throughput screening of a compound library containing 2 million compounds, you will not be able to directly import the data into a single Excel spreadsheet, because the spreadsheet can hold only up to 1,048,576 compounds. It is very rare to see this kind of big data in a typical chemistry lab, but we do see such big data in cheminformatics studies. Unfortunately, there is no widely used software that can readily handle extremely large-size data, although some statistical programs (like “R”) provide some functionality for big data analysis. In many cases, you will need to write a code (using a programming language) to analyze the data.

Excel in chemistry

I agree with David. Much of my work in the lab in graduate school, as a postdoc, and as a faculty member at UNF was/is processed using Excel. This includes, export of data from instruments, organization of experiment data (looking at trends over a set of experiments), and linear regression (Excel can do a lot).

I think Excel will get you a

I think Excel will get you a long way. For anything involving depictions chemical structures, ChemDraw is mastering. ChemDraw/Excel integrates with Excel. R is very good for advanced statistical analysis that goes beyond the capabilities of Excel.

Applications

Of all the applications out there which one do you find the most useful for a chemist to master? In other words which application is used the most by professional chemist. It seems that in undergraduate work I used excel primarily, but I would like to know if excel seems to be widely used in the field as well. Thanks.