Visual representations of molecules are central to how we describe, communicate, and understand chemistry. This means that databases like the CSD must be searchable by drawing out the structure you want – enter chemical sketching software.
Before such software, structural diagrams were painstakingly created by hand, using a series of stencils. It wasn’t until 1985 that ChemDraw was developed, which would become the first widely available software for chemical sketching. This article provides an interesting history of how and why it was made.
Now we see a huge number of programs available to draw molecules, each with different workflows, interfaces, system requirements, options, and settings.
We want to make sure our web chemical sketching tool is helpful, intuitive and fits your needs. To better understand opinions on this topic, we launched a survey on chemical sketching which ran from 20th March to 3rd April 2020.
We had over 200 responses and are now in the second stage of conducting 30-minute video call interviews with a few people to dig deeper into what they like and dislike in different sketching programs (do get in touch if you’d like to be involved with this).
Thank you to everybody who took part in the survey, your opinions will directly influence our designs and help us to serve the chemical sciences community better.
Here we wanted to share with you some of the results we found interesting. In all cases we are only presenting answers from those who answered yes to the first question; “Do you perform any chemical structure drawing (sketching)?”.
Which fields use chemical sketchers?
Organic and Metal Organic are the most common areas using sketching software, although Inorganic also makes up almost a quarter. This shows that easy addition of a range of elements into drawings is important.
“Other” answers included; Polymer, Medicinal Chemistry, Supramolecular and Computational Chemistry.
What are chemical sketchers used for?
Similarity searching is the most popular choice, showing that the ability to leave open groups or mark “X” may be valued. Specific searches are a close second.
“Other” responses included; finding average bond distance or angle for a functional group, finding data from previous publications, finding conformations for this substructure, finding interactions for this substructure and finding homoleptic complexes of a given metal.
Which sketching programs are preferred?
ChemDraw is by far the most popular option, with ConQuest and ChemSketch in 2nd and 3rd places. Of course, as the survey was advertised in the CCDC newsletter, website, and social media we may have a higher than average proportion of ConQuest users taking part.
What file formats are important?
It was not surprising to see CIF as a popular choice among our audience, but we see MOL, MOL2 and PDB files also important to scientists searching.
“Other” responses included; COR, xyz, .cdx, gjf and SHELX.
Thank you again to everybody who took part – each response will help to shape our ongoing UX projects to make sure our software allows chemists around the world to do their work quickly and easily. Remember to get in touch if you'd like to take part in a 30 minute video call interview to support the next stage of this work.
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