![]() 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. ![]() This is a metaphor for new chemical data recovery features in ChemDoodle 2D. In this artistic rendering, several archaeologists unearth fossils of chemical structures. ![]() 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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