7/26/2023 0 Comments ChemdoodleThese are Statistics – Displays document and drawing statistics, History – Provides full access to the undo/ I only really checked SMILES but the generated SMILES had aromatic atoms correctly assigned and appeared to be correctly formatted.ĬhemDoodle also comes with a selection of Widgets, these are 11 small applications that provide extra functionality. I also tried opening a couple of JCAMP-DX NMR and IR files and these opened fine, most spectroscopy software has an option to save in JCAMP-DX format however the level of support can be limited.įor those that might want to use ChemDoodle as a means to generate queries for a chemical search engine it is possible to copy a variety of line notations to the clipboard. As someone who uses “Quick Look” to browse files it would be great if the icon displayed the file contents in the future. You can also save in a variety of formats, in the native format the files have an. I did try opening a pdb file but the resulting structure was far from ideal. I tested ChemDraw, Isis Sketch and Marvin files and all structure only files opened flawlessly, many document objects such as text boxes, shapes and frames were supported but not embedded tlc plates or spectra. sy2)20.Tripos Sybyl Line Notation (.sln)21.XYZ Files (.xyz) mmod)17.Schrödinger Maestro (.mae)18.Standard Molecular Data (.smd)19.Tripos Mol2 (.mol2. sd)14.Molinspiration JME String (.jme)15.RCSB Protein Data Bank Files(.pdb. dx)10.ISIS Sketch File (.skc)11.ISIS Sketch Transportable Graphics File(.tgf)12.MDL MOLFiles, both V2000 and V3000connection tables (.mol. In fact ChemDoodle can open a variety of common chemical file types including:-1. With a structure selected it is possible to generate a simulated 1H or 13C NMR spectra and paste it into the document. All the standard chemical items such as bond types, rings, arrows, brackets are available, as well as a variety of display items such as boxes and frames. You can add/remove hydrogens to selected atoms from the Structure menu, by default this adds hydrogens to all atoms, you can change this behaviour in the preferences but it might be useful to have an option to add hydrogens to heteroatoms only.ĬhemDoodle provides a selection of document setting including ACS, RSC, Synthesis and Verlag Helv. Structures can also be rapidly built using the templates available by clicking the green “Template” widget. hovering over an atom and pressing “3” adds a three carbon chain. There are a number of other valuable short-cuts, e.g. By default all new atoms are carbon but the atom types can be edited using the keyboard, one nice feature is that pressing a selected letter cycles through a list of atom types, for example clicking “C” cycles through, whilst “B” cycles through. The main window is the drawing board and structures can be built using either the ready made templates or point and click construction one bond at a time. I’m not sure I need to be able to see every bond option. Whilst there some advantages in having all the options visible I wonder if it might be better to have some of the options available via dropdown selections. This display does tend to take over the whole desktop rather than use floating menu toolbars, but you can move the toolbars and widgets around to reduce the amount of real estate used, however I found that they popped back to the default positions when I resized the window. Simply double-clicking on the application icon starts up the application and the user is presented with a user interface containing all the ChemDoodle components. The ChemDoodle folder contains the application, a couple of resources and a 154 page user manual, and a useful keyboard shortcut guide. The current price is $59.95 which is a fraction of the price of some of the competitors, and there are site licenses available. When you first start ChemDoodle you are prompted for a license code, but it can be used for a 30 day trial with some limitations. On a Mac installation is trivial, simply drag the ChemDoodle folder into the Applications folder. It is a java application and is available for Mac OS X 10.5 and higher, Linux and Windows. ChemDoodle 3.0 from iChemLabs is the latest update of a chemical drawing package that also provides for support for many other types of chemical data such as tlc plates, spectra, and molecular properties.
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