List of Features—ACD/ChemSketch

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Drawing

  • Generate structures from InChI and SMILES strings
  • The IUPAC International Chemical Identifier (InChI) is a character string generated by computer algorithms to facilitate the electronic treatment of chemical structures. InChIs are unique to the chemical structures they describe, making chemicals machine-readable and discoverable; InChI is the bar-code for chemical structures.

    The InChI program includes the ability to generate an InChIKey—a condensed 25-character representation of the InChI string. This compact representation significantly expands the use of InChI encoding for structure specification and search, particularly over the Internet.

    For more information visit the InChI Trust website at www.inchi-trust.org or the IUPAC website at www.iupac.org/inchi.

  • Draw Markush structures (generic view), structures with delocalization, and polymers
  • Create special Markush structures with added or removed mass fragments, to describe metabolic and mass-spectral transformations
  • Depict reactions by drawing, importing, mapping atom-atom transformation, and editing reaction conditions
  • Apply powerful 3D and 2D rotation, and move/resize features
  • Display a 3D structure as stick, ball-and-stick, spheres, or disks

Structure Searching

  • Search for chemical structures in various file formats throughout your computer's file systems. (SK2; MOL; SDF; SKC; CHM; CDX; RXN; Adobe PDF; Microsoft Office DOC, DOCX, XLS, XLSX, PPT, PPTX; and ACD/Labs databases CFD)
  • Search third-party databases including the EPA iCSS, PubChem, eMolecules, and ChemSpider
  • Search for compounds in the Dictionary by a variety of identifiers including:
    • Chemical name, either systematic or non-systematic
    • Trade or registered name (INN, USAN, BAN, JAN)
    • CAS registry and EU numbers
    • Abbreviations, drug codes, and others
  • Search using full or partial structures

Chemistry

  • Choose from a wide range of special bond types including aromatic, delocalized, undefined single and double stereo, quadruple, and coordination bonds
  • Automatically assign hydrogen atoms and charges to fill valence
  • Instantly display chemical formula, molecular weight, percentage composition, and estimated macroscopic properties such as molar refractivity, refractive index, molar volume, density, and parachor
  • Look up elements on the Expanded Periodic Table of Elements which includes physical properties, NMR properties, isotope composition, and images of elements in their natural form
  • Draw reactions and complex chemical schemes with manual or automatic mapping
  • Calculate quantities for chemical reactions and solutions
  • View all the suggested tautomeric forms for your structure
  • Check if a structure is an enzyme inhibitor and what enzymes are inhibited by it
  • Take into account or ignore configuration of stereocenters or double bonds

Reporting

  • Create professional chemistry-related reports and presentations
  • Export your ChemSketch files to a variety of file formats
  • Vendor File Format
    ACD/Labs *.sk2
    Adobe Acrobat (output only) *.pdf
    Symyx *.mol, *.sdf, *.rxn
    ChemDraw *.chm, *.cdx
    ISIS Sketch *.skc
    InChI  
    SMILES  
    Chemical Markup Language (output only) *.cml
    GIF image format *.gif
    PNG image format *.png
    JPG image format (input only) *.jpg
    Windows Bitmap *.bmp, *.dib
    Paintbrush (output only) *.pcx
    TIFF Bitmap (output only) *.tif
    HTML (output only) *.html
    Windows Metafile *.wmf
    ChemSketch 1.0 (input only) *.mst, *.rtp
    1. Some file formats require the installation of ChemBasic Goodies, a separate download and installation for freeware users
    2. You can still input structures from unsupported formats by opening the file with another program and pasting it into ACD/ChemSketch as an OLE object
  • Cut and paste structures and chemical information directly into Windows applications and maintain OLE links
  • Create animated GIF files using the 3D Viewer
  • Create templates for generating reports from other ACD/Labs products, defined by rules or company standards

Convenient Interface Design

  • Customize display properties such as atom numbering, chemical symbols, and valence
  • Work with structures, text, and graphics simultaneously
  • Save and load object styles
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