Therefore, as a practical consideration when working with niche data like chemical data, your computer and software will eventually change and there is a chance you will be locked out of accessing your data. On several occasions in the past decade or so, Microsoft Office has dropped round-trip editing support on macOS, leading to many macOS users losing access to their chemical data. Professional chemists have come to rely on the convenience of round-trip editing, but it is fraught with risk. This allows a chemist to easily manage chemical data, which is not an intrinsic data type in other programs like text or images are, without having to save and manage multiple files from different applications for instance if a chemist includes a dozen reaction schemes in a word processor, then those reaction schemes can later be accessed and edited through the word processor’s application and file. The goal of chemical file reading in ChemDoodle is to fully understand all objects and properties and to recover the graphics of the chemical figures drawn in other programs in a pixel-perfect manner.Īlso prevalent in the professional chemistry community is an application process referred to as “round-trip editing” (fully supported by ChemDoodle and discussed in detail in the ROUND TRIP EDITING section of the ChemDoodle 2D user guide), which allows a user to create data in one program (such as ChemDoodle) and store the data in another program (such as Microsoft Office). However, most software that read chemical files understand little more than basic molecules and perhaps reactions, while there are a lot of objects and properties defined by the various formats for creating complex chemical data and figures. There is a fair amount of chemistry software that “read” chemical files. These formats include MDL connection table formats ( MOL, SDF, etc.), Chemical Markup Language ( CML), and CDX/ CDXML formats. Several formats have become essential and are implemented by the vast majority of chemical software. Over the past century, many file formats have been proposed to represent chemical information. The handling of chemical data is extremely important, as without it, chemists would not be able to store or communicate chemistry information through computers. For expandable images, please see the original article on the iChemLabs website. Included were powerful new tools for recovering chemical data from files, including Microsoft Office files, which this article discusses in detail. We launched ChemDoodle 2D v11.2 on December 4, 2020. This article is the first part of a three-part series on chemical data recovery written by Kevin Theisen, President of iChemLabs:
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