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Structure Drawing Tools
ChemBioDraw / ChemBioOffice
ChemBioDraw is available to members of the Caltech community with a valid access.caltech account. The most recent version available is 19.1.
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.).
Xemistry Web Sketcher
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.
Accelrys Chemical Visualization Software
Freely available. Accelrys Draw is a simple program for drawing chemical structures. Requires registration. Other tools are also available at the website.
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)
Other Chemistry Software Resources
ACD/NMR Processor Academic Edition
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.
InChI Resolver – ChemSpider
The InChI Resolver provides online access to a series of tools supporting the generation and look-up of InChIStrings and InChIKeys.
1. InChI Generation: Convert SMILEs, load or draw chemical structures and convert to InChIStrings and InChIKeys.
2. InChI Resolver: Input InChIString or InChIKey and lookup the associated chemical structure.
NCI/CADD Chemical Identifier Resolver
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).
OPSIN: Chemical Name to Structure
Chemical Name to Structure: OPSIN ... J. CHEM. INFORM. MODELING 51 (3). 2011. p.739-753.
OPSIN: Open Parser for Systematic IUPAC nomenclature
If a chemical name can be interpreted, a structure, a SMILES string, its InChI and its CML will be retrieved.
Structure to IUPAC name:
Draw the structure ... then go to 'Tools' which generates a menu ... and click 'naming' ... Then click 'OK' in the small naming box which displays the name and structure together
Structure to IUPAC Name via Marvin Sketch
MarvinSketch is a chemical editor for drawing chemical structures, queries and reactions. It is the default structure editor for Reaxys ... but can also be downloaded for personal use. The "Traditional Name" or the "Preferred IUPAC Name" name can be found after drawing a strucutre ... then: click 'Insert' and 'IUPAC Name'.
This list of common acronyms contains more than 800 acronyms of chemical substances or fragments which have been collected from about 100 chemical journals. In view of the thousands of acronyms devised by authors in the chemical literature, this list is certainly not comprehensive, but it is useful for the identification of the more common abbreviations.