Copyright©2008 Antony Williams
I have been asked a number of times what I would recommend to look at SDF files. This is specifically because it is possible to download the information associated with a structure into one of these viewers and store/manipulate/print. The constraint with this question about SDF viewers is generally that the utility needs to be FREE. There are a number of good SDF viewing tools out there especially in the commercial world. Ann Richard from EPA, who runs the DSSTox database, has commented on SDF file viewers here.
I use numerous tools for SDF viewing. My primary desktop tool is ACD/ChemFolder and I use it because I know it inside out since I managed the product for a number of years and ACD/Labs have been gracious enough to provide me with a copy to support the work I am doing to curate Wikipedia chemical structures. ChemSpider has also been given access to ChemAxon and OpenEye tools as a result of the philanthropic nature of these two organizations and their support of both academia and “no login” websites (in the case of ChemAxon). We also use these tools for the manipulation of SDF files and confirming the results across multiple software products when we see issues with SDF file handling. I don’t have access to Symyx/MDL tools but as the format was defined by MDL in the early days that would also be ideal when there are issues with the SDF file reads. Just today I was told by a company that their SDF files must be fine since ISIS reads them but I have checked them in other tools and they are not readable thus making this exchange format interesting at best to manage the complexities of SDF files from different sources but such is the nature of the domain I’m afraid.
For a free tool I am presently using a tool from Hyleos called the ChemFileBrowser. Under the constraint of Free it is a great tool and is in very active development as detailed on their webpage. It’s stable, fast, gives me what I need to see in terms of SDF file browsing and is priced well. It doesn’t offer searching and is not connected to a drawing tool and those capabilities are available from the commercial products. However, for the distribution and viewing of SDF files I think it’s a great little utility. The screenshot below is for the single structure view but there is also a grid view.
This structure is part of my viewing of the IUCr structure file. We are presently working through the extraction of chemical names from IUCr articles from 1948 onwards. These are being converted using name-to-structure tools available to us and then manually curated for accuracy…a long and tedious process. These structures will then be put onto the ChemSpider database and links will be formed directly to the associated IUCr articles via DOI. This is a fairly simple, but time-consuming process for organics but very difficult for organometallic complexes for two reasons – support of conversion of complex organometallic names and the representation of those structures in SDF format.
I am about to start work with the NISS’ PowerMV viewer also as an alternative viewing tool for SDF files. I hope to report back on its capabilities should time allow but this will not be for awhile since we are preparing for our shift from ChemSpider Beta to coincide with our first year Anniversary in March.Stumble it!