ChemOffice – ChemOffice - Features

Features of ChemOffice

Features of ChemDraw Professional

  • ActiveX Edit in ChemDraw
    Edit your document using your installed version of ChemDraw, rather than your ActiveX, providing greater screen real estate for editing, and also access to the full range of ChemDraw capabilities.
  • Arrows Tool
    Control every aspect of arrows drawn, including arc, length, headstyle, dipole, no-go and more.
  • BioDraw
    Draw biological pathways with common pathway elements such as membranes, DNA, enzymes, receptors, and reaction arrows. tRNA, Ribosomes, Helix Proteins, Golgi Bodies, G-Proteins, Immunoglobins, Mitochondrion and more!
  • Biopolymer Toolbar
    Draw peptides and nucleotide (DNA, RNA) sequences using 1- and 3- letter codes. Includes natural L-, unnatural D- and beta amino acids. Simply switch between 1- and 3- letter codes and expand and contract labels. Insert linking and protecting groups with simple type-ahead functionality. Use the bond tool to create disulfide and lactam bridges, and cyclic peptides.
  • Chain Tools
    Draw both acyclic and snaking chains.
  • Chem3D HotLink
    See what structures look like in 3D in a floating window and open Chem3D with a single click from within ChemDraw.
  • Chemical File Format
    Reading & writing of chemical file formats including skc, mol v3000, sdf, spectra & reactions.
  • Chemical Warnings
    Mouse-over red box to read error description.
  • ChemNMR Solvent Selection
    Users can now select whether they want the spectrum predicted in CDCl3 or DMSO.
  • ChemNMR User Proton Shift Database
    Users can add their own shift correction data for proton prediction which can supplement the existing data used by the ChemNMR algorithm.
  • ChemProp
    Advanced property parameter including BP, MP and more.
  • CLogP
    CLogP/CMR provides the latest methodology for calculationg n-octanol/water partition coefficients and molar refractivity.
  • Custom Templates & Nicknames
    Ability to create & edit templates & nicknames.
  • Database HotLink
    Search PerkinElmer Informatics databases for chemical structures in real time as you draw.
  • Expand Generic Structure
    Generate multiple structures from an "abbreviated" generic structure.
  • Floating Character Map
    Add special characters from any font instantly to any ChemDraw document.
  • Floating Periodic Table
    Element information available at all times with floating periodic table on the desktop.
  • Freehand Drawing Tool
    Use the mouse or other pointing device to draw freehand shapes using this intuitive drawing tool.
  • Gel Electrophoresis Plate Tool
    Draw gel electrophoresis plates. This new tool is similar to TLC Plate Tool, and provides arbitrary rotation for lane labels, drag and position band labels, paste data from Excel or other sources, and copy and paste between lanes.
  • High Color Documents and Templates
    Documents can contain over 16 million colors. Create high color pathway and element templates.
  • ISIS-style Data SGroups
    Data can be attached to objects.
  • LabArt
    Publication-quality EPS glassware art for use within your ChemDraw documents.
  • LogP
    Calculate the logarithmic value of the n-octanol/water partition coefficient.
  • LogS
    Calculate the logarithmic value of the aqueous solubility S of a compound. This value significantly affects its absorption and distribution characteristics.
  • Mass & Other Fragmentation Tools
    Three fragmentation tools: Mass, Dissociation, & Retrosynthesis.
  • MS Office Integration
    ChemDraw offers full integration via OLE, so you can embed your drawings in any Office document.
  • Multi-Page Docs
    Create multiple page documents and posters within a single ChemDraw file.
  • Name=Struct
    Produce structures from systematic and common chemical structure names, and generate systematic IUPAC names from structures. Works for many types of compounds, including charged compounds and salts, isotopically labeled compounds, highly symmetric structures and many other types of organic, inorganic and organometallics.
  • Online Menu
    Draw a structure or model and immediately get online vendor information ChemACX.Com with the click of a button.
  • Paste Sequences
    Paste sequences in FASTA format. Copy a text string describing a biopolymer as a series of single or multi letter residues, with valid separators (space, tab, dash), and paste it as a sequence with full chemistry.
  • pKa
    Calculate the logarithmic value of the acid dissociation constant Ka, which is a quantitative measure of the strength of an acid in solution.
  • Plasmid Map Tool
    Create a plasmid map entering the number of base pairs in the plasmid map and specifying ranges for regions and locations and labels for markers.
  • Polymer Draw
    Represent and manipulate polymers in ChemDraw.
  • Properties HotLink
    Chemical names, formulas, molecular weights, and other physical properties added to the document are "live", and will now update automatically as modifications are made to structural diagrams.
  • Relative Stereochemistry
    Allows specification of relationships between groups of stereocenters smaller than an entire molecule.
  • Rotation about Arbitrary Centers
    Change the center of rotation using adjustment handle on the Lasso and Marquee tools. Rotation will now be centered on the selected origin.
  • Search SciFinder
    Draw molecules or reactions in ChemDraw and submit them as queries direct to SciFinder® without needing to cut and paste. Requires a separate license to SciFinder®.
  • Sequence Tool
    Draw peptide or nucleotide sequences using using 1 and 3 letter codes. The atoms are labeled with amino acid or nucleotide nicknames. The sequences can be expanded and contracted.
  • Stereochemistry
    Identifies stereocenters using Cahn-Ingold Prelog rules.
  • Stoichiometry Grid
    Automatically track and update stoichiometry data for any user-defined chemical reaction.
  • Structure CleanUp
    Improves poor drawings.
  • Structure Perspective Tool
    Adjust the perspective of ChemDraw molecules with simple horizontal/vertical mouse movements.
  • TLC Plate Tool
    Draw thin layer chromatography plates. Drag plate to size and drag spots to required positions. Shape and color spots and set or display Rf values.
  • tPSA
    Topological Polar Surface Area (tPSA) provides a fast approximation of the molecular polar surface area, a useful parameter for prediction of drug transport properties, which has been show to correlate with human intestinal absorption and blood-brain barrier penetration.

Features of Chem3D Ultra

  • Autodock Interface
    Use ChemBio3D to set up Autodock runs to dock flexible ligands into receptors of known 3D shape and compare the goodness of fit.
  • Automatic Overlay
    Select multiple molecules and let Chem3D automatically align them with a target molecule.
  • ChemDraw HotLink
    Simultaneous 2D & 3D editing! Draw structures using a ChemDraw window embedded in the Chem3D application. This powerful feature adds a 2D view that is always in-sync with the 3D view.
  • ChemProp
    Advanced property parameter including BP, MP and more.
  • CLogP
    CLogP property server provides the latest methodology for calculationg n-octanol/water partition coefficients.
  • CONFLEX Interface
    Use ChemBio3D to set up CONFLEX runs to explore conformational space and minimum energy conformations for small and large molecules.
  • Dihedral Driver
    New conformational analysis tool allows the generation of MM2 energy plots.
  • Enhanced Graphics
    Chem3D uses openGL to provide high quality graphics display.
  • Formal Charges
    Assign Formal Charges to Atoms and Chem3D will generate delocalized charges automatically.
  • GAMESS Interface
    Chem3D interface to GAMESS.
  • Group Labels
    Display group labels in the Chem3D model view.
  • Hydrogen Bonds
    Automatically display hydrogen bonds in the 3D view!
  • Kekule / Delocalized Display Mode
    Toggle between dashed line and alternating single-double bond representation of delocalized and aromatic bonds.
  • LogP
    Calculate the logarithmic value of the n-octanol/water partition coefficient.
  • LogS
    Calculate the logarithmic value of the aqueous solubility S of a compound. This value significantly affects its absorption and distribution characteristics.
  • MM2
    Built in support for MM2 to generate realistic 3D structures.
  • MMFF94
    MMFF94 is a molecular mechanics force-field that supports both organic molecules and biopolymers. MMFF94 force field provides a richer set of atom types than MM2. Enable multiprocessor support in MMFF94 calculations.
  • Model Explorer
    Hierarchical tree-control for exploring the structure of large models. Import a PDB file and examine chains, groups, and ligands. This new feature gives fine-grained control.
  • Molecular Modeling & Dynamics
    Workstation quality molecular modeling.
  • MOPAC Interface
    Chem3D interface to MOPAC. (Note: MOPAC application is required. See applications included section to clarify.)
  • Partial Surfaces
    Generate and display partial surfaces for protein active sites.
  • pKa
    Calculate the logarithmic value of the acid dissociation constant Ka, which is a quantitative measure of the strength of an acid in solution.
  • Spectrum Viewer
    Display spectral calculation results from Gaussian and GAMESS as a graphical display in a separate window.
  • Stochastic Conformational Analysis
    Determination of low-energy minima of a molecule using a stochastic conformational jump procedure.
  • Structure Browser
    Allows users to easily scroll through a collection of small molecules and compare their structures and properties.

Features of ChemFinder Ultra

  • 3D Query/Finder
    Query ChemFinder database by 3D parameter.
  • ActiveX Control Boxes
    Include third party ActiveX controls on your form.
  • Automatic Form Generation
    Automatically build or extend databases by importing structures from collections of structure files, databases, SDFiles, or other sources.
  • ChemBioFinder for Office
    Search on your computer or network for chemical structures in Word, Excel, PowerPoint, ChemDraw, ISIS files and more, and browse, search, refine, or export your hit list to any destination.
  • ChemBioViz
    The bio visualization add-on to ChemBioFinder allows you to create graphical representations of ChemBioFinder databases in order to identify trends and correlations within subsets of your data.
  • Chemical Searching
    Search for (sub)structure, similarity, numeric values, text, chemical formula (including element ranges, element exclusions), date. Support for tautomers and alt groups.
  • Clustering Analysis
    Discover similarities within sets of compounds and properties.
  • Compound Profiles
    Visually compare and rank structures based on values of selected properties and the cost profile associated with each property.
  • Hit List and Query Management
    Use a navigation tree to track history of searches between sessions, allow queries to be rerun or reconstituted; merge lists by drag-and-drop in tree. Queries color-coded to relate to ChemBioViz plots.
  • List Merge
    Merge hitlists with any logic: intersect, union, subtract, reverse subtract.
  • Multiple Data Views
    View records one at a time, in a table view or a multiform view.
  • Plotting
    Plot one or two variables with a variety of plotting options. Hover over a point to view the corresponding chemical structure. Filter displayed points by any numeric variable using a slider control.
  • Plotting: Statistical Analysis and Customization
    Perform statistical analyses and display the results on the plot, modify the shape and color of plot points, add comment boxes, change axis label text and background color.
  • Plotting: Subform Plots
    Include miniature plots inside subform boxes for quick visualization of subform data on a per-compound basis.
  • Property Generation
    Generate many types of physical property; populate database fields automatically or generate on-the-fly per record.
  • Python Scripting
    Python scripts can be written to automate the application and can be attached to buttons on the form or to database trigger events. User the enhanced Script Editor to develop and debug -- now featuring interactive line-by-line execution -- and display output in a new dockable text window.
  • Scripting
    Python scripts can be written to automate the application and can be attached to buttons on the form or to database trigger events. User the enhanced Script Editor to develop and debug -- now featuring interactive line-by-line execution -- and display output in a new dockable text window. CAL is a simple programming language, accessible to non-programmers allows automation, self-running demos, custom operations; includes debugging features.
  • Standardized Handling of Implict Hydrogens
    Conforms to industry standards.
  • Subforms
    Link relational data to your main table via subforms.
  • Tabbed Forms
    Partition a form into sections using tabbed form pages.

Features of ChemDraw for Excel

  • ChemDraw/Excel
    Use Excel to organize and analyze your chemical data.
  • Name>Struct/Excel
    Generate a ChemDraw structure in MS Excel by typing in systematic chemical names for most substances.

Features for Gaussian Interface

  • Gaussian Interface
    Chem3D interface to Gaussian. (Note: Gaussian application is required. See applications included section to clarify.)

Features of ChemBioDraw

  • BioDraw
    Draw biological pathways with common pathway elements such as membranes, DNA, enzymes, receptors, and reaction arrows. tRNA, Ribosomes, Helix Proteins, Golgi Bodies, G-Proteins, Immunoglobins, Mitochondrion and more!
  • Biopolymer Toolbar
    Draw peptides and nucleotide (DNA, RNA) sequences using 1- and 3- letter codes. Includes natural L-, unnatural D- and beta amino acids. Simply switch between 1- and 3- letter codes and expand and contract labels. Insert linking and protecting groups with simple type-ahead functionality. Use the bond tool to create disulfide and lactam bridges, and cyclic peptides.
  • Floating Character Map
    Add special characters from any font instantly to any ChemDraw document.
  • Freehand Drawing Tool
    Use the mouse or other pointing device to draw freehand shapes using this intuitive drawing tool.
  • High Color Documents and Templates
    Documents can contain over 16 million colors. Create high color pathway and element templates.
  • MS Office Integration
    ChemDraw offers full integration via OLE, so you can embed your drawings in any Office document.
  • Plasmid Map Tool
    Create a plasmid map entering the number of base pairs in the plasmid map and specifying ranges for regions and locations and labels for markers.
  • Polymer Draw
    Represent and manipulate polymers in ChemDraw.

Features of ChemNMR

  • ChemNMR
    Predict Proton NMR spectra with splitting patterns. Also predict Carbon-13 NMR spectra. Spectra and peaks are linked to the structure for clear interpretation. Add your own shift correction data for proton prediction which can supplement the existing data used by the ChemNMR algorithm.
  • ChemNMR User Proton Shift Database
    Users can add their own shift correction data for proton prediction which can supplement the existing data used by the ChemNMR algorithm.

Features of Struct=Name

  • Name>Struct
    Produce structures from systematic and common chemical structure names. It can be used for many types of compounds, including charged compounds and salts, highly symmetric structures and many other types of organic, inorganic and organometallics.
  • Struct>Name
    Produce names for many more types of compounds, including charged compounds and salts, highly symmetric structures, many types of inorganic and organometallic compounds, and others.

Features of ChemScript

  • ChemScriptPro
    Apply chemical business rules to chemical objects by using customizable scripts

Features of ChemDraw ActiveX/Plugin Pro

  • ActiveX Edit in ChemDraw
    Edit your document using your installed version of ChemDraw, rather than your ActiveX, providing greater screen real estate for editing, and also access to the full range of ChemDraw capabilities.
  • Arrows Tool
    Control every aspect of arrows drawn, including arc, length, headstyle, dipole, no-go and more.
  • Chemical File Format
    Reading & writing of chemical file formats including skc, mol v3000, sdf, spectra & reactions.
  • Chemical Warnings
    Mouse-over red box to read error description.
  • Custom Templates & Nicknames
    Ability to create & edit templates & nicknames.
  • Expand Generic Structure
    Generate multiple structures from an "abbreviated" generic structure.
  • Floating Character Map
    Add special characters from any font instantly to any ChemDraw document.
  • Floating Periodic Table
    Element information available at all times with floating periodic table on the desktop.
  • Freehand Drawing
    Tool Use the mouse or other pointing device to draw freehand shapes using this intuitive drawing tool.

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