Chemistry & Chemical Engineering (CCE): Structure Representation

Freely available. From those wonderful folks at NCBI, a platform-independent chemical structure drawing tool. Provides translation into InChI/SMILES/etc., as well as exporting to image and chemical information files (i.e. MDL, ChemDraw, ISIS, etc.).

Freely available. A web-based, Java-free, HTML5-free structure drawing tool (it must run on magic). Can import from programs on Windows with a small add-on. Can export to a variety of image and structure formats.

Freely available. Cn3D ("see in 3D") is a helper application for web browsers that allows viewing of 3-dimensional structures from NCBI's Entrez Structure database. Cn3D is provided for Windows and Macintosh, and can be compiled on Unix. Cn3D simultaneously displays structure, sequence, and alignment, and now has powerful annotation and alignment editing features. (from website)

Freely available. Jmol is an open-source, Java-based viewer for viewing 3D chemical structures, and contains features for viewing chemicals, crystals, materials and biomolecules. It runs on Windows, Mac and UNIX/Linux systems. (From website)

Free for academic use. "ACD/NMR Processor Academic Edition has basic and advanced functions for processing 1D and 2D NMR data from any instrument quickly and efficiently. Use ACD/NMR Processor at the instrument, or away from the lab, to carry out basic spectral manipulations, attach chemical structures and assign correlations, handle spectral series, add or subtract spectra, and much more. ACD/NMR Processor Academic Edition includes ACD/ChemSketch Freeware and all of the same processing features of ACD/NMR Processor." (from website)

"Mathematica includes thousands of built-in functions for computation, modeling, visualization, development, and deployment." ... including Chemical Data, Element Data, Lattice Data, Isotope Data and Sample Demonstrations.

The Chemical Identifier Resolver converts structures into identifiers or identifiers (InChI and Smiles) into structures or other identifiers, (e.g., IUPAC names and CAS RNs).

Chemical Name to Structure: OPSIN ... J. CHEM. INFORM. MODELING 51 (3). 2011. p.739-753.

If a chemical name can be interpreted, a structure, a SMILES string, its InChI and its CML will be retrieved.