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Lists of General
Software Tools
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General Programming Tools
Accelrys provides high-quality scientific information products and services to the fine-chemical, pharmaceutical, agrochemical, biotechnology and academic research community.
- Accord for Microsoft Access is a chemical database, relational, multi-user and fast.
- Accord for Microsoft Excel, Synopsys' best selling chemical
spreadsheet, is used by thousands of chemists world-wide to
transform raw chemical data into meaningful information.
- With the Accord VBX, developers can rapidly integrate Accord's
chemical capabilities into their own Visual Basic applications.
- With the Accord Software Development Kit (SDK), developers can
integrate Accords' chemical capabilities into their own
applications, such as Notes, Access, Word, Foxpro, Paradox or Omnis
7.
- Accelrys also produces five corporate reaction databases,
Solid-Phase Synthesis, Methods in Organic Synthesis, Biocatalysis,
Protecting Groups and Bioster.
For further details please visit the Accelrys Website: http://www.accelrys.com
ChemBuddy (http://www.chembuddy.com) offers a variety of Chemical calculators for labs and education. We offer three chemical calculators, easy to use Windows applications that balance chemical equations, do stoichiometric calculations, convert concentrations and calculate pH. Calculators help you easily prepare lab reports, solve textbook questions, check results of your homework, prepare solutions, calculate titration results or prepare quizzes and tests for students.
EBAS (Equation Balancing And Stoichiometry calculator) balances reaction equations, calculates stoichiometric masses and number of moles of reagents and finds limiting reagents. All you have to do is to enter substance formulas and their known amounts. Program has a built in concentration and ideal gas calculators to further speed up calculations. EBAS exports balanced reactions as TXT, RTF, HTML, LaTeX and UBBC code making it easy to incorporate equations into papers, on line lectures and lab reports.
CASC (Concentration And Solution Calculator) calculates concentrations and converts between molar, molal, percent w/w and w/v concentrations and molar fractions. These conversions require knowledge of solution density and CASC uses built in database of density tables of over 300 compounds for the highest possible accuracy. You may use it to prepare printable solution recipes and to calculate concentrations of solutions regardless of the way they were prepared by mixing other solutions or by dissolving solids.
BATE (Base Acid Titration and Equilibrium calculator) calculates pH of any solution containing strong or weak acid and/or base with up to four dissociation steps. Built in database contains dissociation constants for many popular acids and bases. Program also calculates acid base titration curves and allows calculation of ionic strength and activity coefficients if necessary. You may compose solutions in several easy ways for example entering concentrations, entering mass of substance and volume of solvent or entering volumes of acid and base solutions mixed.
All programs have easy and intuitive user interface and they were designed for the flexibility and versatility. All possible calculations are done automatically whenever you enter any information which not only speeds up finding answer but also helps twiddling with parameters and solving what-if scenarios. Results of calculations can be always saved and printed for further reference. All built in databases can be modified and extended by user.
ECHIP: Software for Design of experiments (DOE). ECHIP software produces 3D diagrams and 2D contour plots. You can view 2D and 3D plots simultaneously. This gives you a more complete understanding of how the plotted control variables affect your response variable. You can rotate a 3D plot to identify any peaks or valleys that might otherwise be obscured. The combination of contour and 3D plots for each response variable which makes it easier to find optimum and robust settings to get the maximum output, And achieve it consistently.
The software handles the analysis, computing all coefficient values, and checking the lack-of-fit statistic to assess how good your model is. This is where lesser DOE packages fall down. They make you do the analysis separately, expecting you to know what analysis is best for your experiment and how to perform it. If the analysis indicates that you need another experiment, ECHIP lets you augment existing designs. The application gives you a new set of experimental runs to perform, combining the data from the original experiment with the results of the new experimental runs for the analysis.
Version 6.4.1 Release - This CD contains multiple versions of ECHIP so that you can install under Windows 95/98/NT and above (Using ECHIP 6.3.2) and Macintosh 7/8 (ECHIP 6.2.1 for Macintosh)
Version 7.2 Pre-Release - This newest version of ECHIP is now shipping. Windows 95/98/NT and above and Macintosh 7/8
Available from:
- ECHIP, Inc.
- 724 Yorklyn Road
- Suite 350
- Hockessin, DE 19707-8733
- Tel: (302) 239-5429
- Fax: (302) 239-6227
- Web: http://www.echip.com
- Email: support@echip.com
IMSL Libraries IMSL supplies two libraries of subroutines for graphics, Mathematics and Statistics. IMSL/IDL is an array oriented interactive command language complete with graphics and a robust set of mathematical, statistical, image processing and signal processing functions which allow visual exploration of numerical data. Exponent Graphics is a library of graphical subroutines that alleviates the task of coding low-level graphics primatives. The IMSL Libraries is an extensive set of 900 Fortran subroutines for applications in general applied mathematics, special functions and for analyzing and presenting statistical data. Libraries are also available for C programming needs. All of the IMSL software runs on a wide variety of platforms. Contact:
- IMSL, Inc.
14141 Southwest Freeway, STE 3000
Sugar Land, TX 77478-3498 USA
Tel: 713-242-6776
Fax: 713-242-9799
SolMis (Solubility/Miscibility) is a program available from Tarko Laszlo, Center of Organic Chemistry (CCO) - Bucharest, Romanian Academy. The program solve five solubility/miscibility problems:
- what are the best solvents to dissolve a given compound
- what is miscibility of two given compound
- what are the best solvents to separate two compounds by extraction / precipitation
- what is the best solvent to dissolve a given compound in the presence of a given poor solvent
- what is the solubleness of a given compound within a given good solvent / poor solvent mixture
By an improvement routine the program may "learn" how to solve problems that involve whimsical chemical groups. The SolMis software (a small archive of an installation kit) will be sent only by E-mail. For details please contact the general manager of CCO.
- Tarko Laszlo, Email: ltarko@cco.ro (Author)
- Filip, E-mail: pfilip@cco.ro (general manager of CCO)
Spectra Heap is a software product and a spectral lines database for atomic emission analysis created on the basis of the spectral tables issued earlier as separate publications.
Technical Data Analysis and Graphing
Axum Technical data analysis and graphing program for Windows which provides over 80 2D and 3D graphs. Panel plots based on TRELLIS graphics are also supported. Available from:
- MathSoft, Inc.
101 Main Street
Cambridge, MA 02142 USA
Tel: (617)577-1017
Fax: (617)577-8829
http://www.mathsoft.com/
ChemSpread is an SGI-based statistical/spreadsheet program for use in analysing and correlating structural, electronic, and biological data of chemical compounds. Its primary uses are in the fields of drug design and agrochemicals. Contact:
- Peter Bladon
Interprobe Chemical Services
Gallowhill House, Larch Avenue
Kirkintilloch
Glasgow, SC G66 4HX
UK
Tel: 44-141-578-1109
Fax: 44-141-578-1109
E-mail: cbas25@strath.ac.uk
CrossGraphs is a new software tool that helps you visualize, understand, and report complex, multidimensional data in analysis databases and data warehouses.
Uniquely architected to present data in arrays of graphs that reveal important trends and relationships, CrossGraphs is the industry's only data visualization product that can automatically divide data into subsets and iteratively create many graphs, one graph per subset, on one or many pages without programming. This unique combination of cross-tabulation and statistical graphics lets you scan graphs along rows, columns, and diagonals to discover relationships in higher-dimensional data and compare patterns across many subsets of the data. CrossGraphs supports over a dozen built-in types of graphs.
CrossGraphs runs on industry-leading platforms including, personal computers with Windows 3.1, Windows for Workgroups 3.11, Windows95, and Windows NT; Sun workstations with SunOS or Solaris; and Hewlett-Packard workstations with HP-UX. The system interfaces to a variety of data sources including dBase, Oracle, text data files, SAS datasets, and ODBC-compliant sources. A Customization Option lets programmers extend CrossGraphs with new graph types and user interfaces designed specifically for their company's unique needs. This option also supports integration with other software, via Windows OLE automation.
Application areas include High Throughput Compound Screening (HTS) and Combinatorial Chemistry. CrossGraphs is available from
- Belmont Research Inc
84 Sherman St.
Cambridge, MA 02140
Tel: (617) 868-6878 x208
Fax: (617)-868-2654
E-mail: cginfo@belmont.com
http://www.ppdinformatics.com
DataMontage is a Java class library that enables you to display information-dense collections of timelines, time-series graphs, and time-stamped notes within Java applets or applications. You can stack graphs and timelines vertically or arrange them in rows and columns to see patterns spanning multiple variables. Flexible control over the color, shape, and size of graph and timeline symbols lets you encode multiple attributes and highlight significant data points.
Design-Ease software for design of experiments (DOE) helps experimenters make breakthrough discoveries. Wizards make it easy to set up two-level factorial, general factorial, fractional factorial and Plackett-Burman designs. The program also provides simple one-way designs. A point and shoot interface with progressive toolbar icons leads the user to statistically valid predictive equations. Graphics simplify the analysis at every step. Design-Ease is one of Stat-Ease's design of experiments (DOE) software packages available at http://www.statease.com. For a 45-day fully-functional free trial download check http://www.statease.com/soft_ftp.html.
Design-Expert software for design of experiments (DOE) includes all of the features of Design-Ease plus powerful DOEs for process optimization including three-level factorials, central composite, Box-Behnken and d-optimal designs. The program also offers mixture experiments including simplex, extreme vertices and d-optimal designs; combined mixture/process designs plus screening for up to 24 components. Rotatable 3D response surface maps (RSM) lead experimenters to the peak of performance. Design-Expert then uses sophisticated multiple response optimization routines to find the "sweet spot" that meets all specifications. Design-Expert is one of Stat-Ease's design of experiments (DOE) software packages available at http://www.statease.com. For a 45-day fully-functional free trial download check http://www.statease.com/soft_ftp.html.
EasyFit (http://www.mathwave.com/products/easyfit.html) is a distribution fitting software designed to facilitate probability data analysis and best model selection. It allows to easily and quickly select the probability distribution which best fits to your data. EasyFit supports over 30 probability distributions, goodness of fit tests, and high-quality graphs. A 30-day free trial is available for download at http://mathwave.com/downloads.html. EasyFit is available from MathWave Technologies.
ECHIP: Software for Design of experiments (DOE). ECHIP software produces 3D diagrams and 2D contour plots. You can view 2D and 3D plots simultaneously. This gives you a more complete understanding of how the plotted control variables affect your response variable. You can rotate a 3D plot to identify any peaks or valleys that might otherwise be obscured. The combination of contour and 3D plots for each response variable which makes it easier to find optimum and robust settings to get the maximum output, And achieve it consistently.
The software handles the analysis, computing all coefficient values, and checking the lack-of-fit statistic to assess how good your model is. This is where lesser DOE packages fall down. They make you do the analysis separately, expecting you to know what analysis is best for your experiment and how to perform it. If the analysis indicates that you need another experiment, ECHIP lets you augment existing designs. The application gives you a new set of experimental runs to perform, combining the data from the original experiment with the results of the new experimental runs for the analysis.
Version 6.4.1 Release - This CD contains multiple versions of ECHIP so that you can install under Windows 95/98/NT and above (Using ECHIP 6.3.2) and Macintosh 7/8 (ECHIP 6.2.1 for Macintosh)
Version 7.2 Pre-Release - This newest version of ECHIP is now shipping. Windows 95/98/NT and above and Macintosh 7/8
Available from:
- ECHIP, Inc.
- 724 Yorklyn Road
- Suite 350
- Hockessin, DE 19707-8733
- Tel: (302) 239-5429
- Fax: (302) 239-6227
- Web: http://www.echip.com
- Email: support@echip.com
Fortner Visualization Suite is a collection of three tools which can be used to analyze and manipulate sophisticated plots, images, and 3D renderings of data. The components are Plot - a plotting tool that is optimized for huge datasets, Transform - for analysis of matrix and image data, and Slicer - a volumetric visulaization tool. Available from
- Fortner Research LLC
100 Carpenter Drive
Sterling, VA 20164
Tel: 703-478-0181
Fax: 703-689-9593
http://www.fortner.com
LeoAnalyst is an application for most common statistical analysis of data with intuitive friendly user interface. Distribution, approximation, signal revealing, 3D presentation function of two arguments, near neighbor method.
Download: http://www.leokrut.com/LeoAnalyst.zip
Detail description: http://www.leokrut.com/LeoAnalystManual.html
Platform - all windows OC beginning Win95.
Contact information
- Dr. Leonid Sakharov
- 34 Hamilton Rd., #310
- Arlington, MA 02474
- (781) 646-4048
- http://www.leokrut.com
- LeonidSakh@aol.com
- Lsakharov@leokrut.com
LeoCalculator is an application for performing calculation of mathematical expressions that could include not only basic operations but also functions and brackets.
Download: http://www.leokrut.com/LeoCalculator.zip
Detail description: http://www.leokrut.com/LeoCalculatorManual.html
Platform - all windows OC beginning Win95.
Contact information
- Dr. Leonid Sakharov
- 34 Hamilton Rd., #310
- Arlington, MA 02474
- (781) 646-4048
- http://www.leokrut.com
- LeonidSakh@aol.com
- Lsakharov@leokrut.com
Mathcad is a live worksheet-based program which performs numerical and symbolic calculations, graphs, annotates, etc. The program is available for Windows and MacOS from
- Mathsoft, Inc.
101 Main Street
Cambridge, MA 02142 USA
Tel: 617-577-1017
Fax: 617-577-8829
http://www.mathsoft.com
Mathematica is a technical computing system that seamlessly integrates a numeric and symbolic computational engine, graphics system, programming language, documentation system, and advanced connectivity to other applications."
Mathematica version 5 is available for the following platforms:
- Windows 98/Me/NT 4.0/2000/XP (Microsoft Windows)
- Mac OS X 10.2, 10.3 (Apple Macintosh)
- Linux (32-bit and 64-bit optimized)
- Sun Solaris 8, 9 (Sun UltraSPARC)
- HP Tru64 Unix 5.1 (HP Alpha)
- HP HP-UX 11 (HP PA-RISC)
- IBM AIX 5.1 (IBM Power)
- SGI IRIX 6.5 (MIPS)
MINITAB is a general statistical analysis package for Macintosh, Windows and PC platforms. The program provides:
- basic statistics
- regression analysis
- multivariate analysis
- nonparametrics
- experiment design
- exploratory data analysis
- time series
- statistical process control
- spreadsheet-like data editor
- presentation quality graphics
Contact:
- Minitab, Inc.,
3081 Enterprise Drive
State College, PA 16801-3008
Tel: 814-238-3280;
Toll-free telephone: +1-800-448-3555
Fax: 814-238-4383
http://www.minitab.com/index.htm
MultiSimplex is a new Windows-based chemometric software for experimental design and optimization. The optimization is based on practical trials that are performed step-by-step. The computation algorithms in the software are the simplex methods and fuzzy set membership functions.
MultiSimplex can simultaneously handle up to 15 control variables and up to 15 response variables with different, and conflicting, optimization objectives. Algorithms, objectives, etc. can be changed "on the fly". On-line help and manual. Extensive database and graphical display of results. Designed for Microsoft Windows NT and Windows 95. Microsoft Office 97 Compatible. Requires Microsoft Excel.
Supported platforms: 486 or Pentium PC's and Windows 3.1/3.11, Windows 95 or Windows NT 3.51/4.0.
For further details please visit the MultiSimplex Website: http://www.multisimplex.com or contact:
- Multisimplex KB
Gullberna Park
S-371 54 Karlskrona
Sweden
Tel: +46 455 27970
Fax: +46 455 27922
Email: info@multisimplex.se
Origin is a technical graphics and data analysis program for Windows 3.1 and Windows 95. Functions available include full analysis (regression, FFT, baseline and peak analysis), nonlinear curve fitting, presentation, etc. Available from:
- Microcal Software, Inc.
One Roundhouse Plaza
Northampton, MA 01060 USA
Telephone: (413)586-2013
Fax: (413)585-0126
E-mail: info@microcal.com
http://www.microcal.com
Pestode is comprised of two freeware programs to estimate parameters in ODEs by quasilinearization. A library of ODE models is used in one program. Users can submit their own models to be added. An option to use a "stiff" integration method is available. Eleven examples illustrate use of PESTODE. A second program for estimation of rate constants in networks of first order Rxns with three examples is included.
PractiCalc - A brand new CALCULATOR for your PC. More powerful than your usual calculator - more user-friendly than a spreadsheet. PractiCalc provides both conventional and unique calculator operation and facilities. PractiCalc processes your calculations, equations and expressions giving the result as you type. PractiCalc's extensive built-in functions and user-defined formula combine to allow flexible and extendible mathematical expressions. Practicalc offers a comprehensive range of conversion operators and a special conversion screen. PractiCalc is the prime choice for anyone who uses a computer - from professional scientists, engineers to financial information processors including computer scientists, educators, students and the layperson. PractiCalc runs in all Windows environments, 95 thru XP. Visit our web site at http://www.practicalc.com
PrestoPlot (Version 1.16) is a a freely available, windows-based 2D plotting tool. Among the many improvements and bug fixes are:
- Vector plots.
- Plot arbitrary 1D functions (including cartesian, polar and parametric plots).
- Perform interactive non-linear curve fitting of 1D data sets with an arbitrary number of fit parameters.
- Move and resize graphs using the mouse.
- Zoom and scroll graphs using the wheel mouse and middle mouse button.
Source code and executable are available at: http://lancelot.bio.cornell.edu/jason/presto.html
PlotData is a software package consisting of a plotter with data analysis capability. Data can be plotted on the screen, viewed, edited, analyzed, differentiated, integrated, calculated and reproduced graphically. Many sets of data can be overlapped to solve systems of equations graphically. The three versions of PlotD11A.ZIP are available (listserv@vm1.nodak.edu). Contact:
- Dr. Weiguang Huang
124 Eastern Avenue
Kingsford, Sydney
NSW 2032, Australia
Tel: (61 2) 96620516
E-mail: showing@bigfoot.com
URL: http://www.bigfoot.com/~showing
ProWorks is the provider of top quality data visualization solutions. Since 1986 ProWorks has been the affordable, timesaving graphics choice for developers, financial institutions, business and scientific applications. Our award-winning Flipper series is used by developers and software professionals in major industries throughout the world. Continually expanded and updated, the Flipper components provide a cost-efficient solution for adding virtually any type of scientific or business charts to Windows applications and web pages. Flipper is backed by on-going, high quality technical support. Supported OS include WinNT 3.x, WinNT 4.x, Win XP, Windows 2000.
Contact Info:
- ProWorks
1600 SW Western Blvd
Suite 230
Corvallis, OR 97333
Tel: (866) 701-0252
URL: http://proworks.prospector.com
Email: proworks-marketing@prospector.com
Qmol is a program for viewing molecular structures and animating molecular trajectories. Originally based on the molview demo program by Mark Kilgard (from his book, Programming OpenGL for the X Window System) and inspired by the Xmol program. Qmol is similar to programs like VMD , MolMol , weblab, Swiss-Pdb Viewer, MolScript, RasMol, gOpenMol and ICM, but opts for a fast, easy to use user interface with a set of features focused on the display of proteins and small molecules. It supports the following (on the Windows platform - features under *uix are unfortunately rather limited):
- Display wire frame, stick figure, ball and stick, point, space-filling, solid and flat ribbon, trace and tube molecular structures from a PDB file.
- Display of multiple molecular models (as used in NMR).
- Animate molecular trajectories stored in a DCD (i.e. CHARMm/Xplor binary trajectory) file in either big- or little-endian formats.
- Kabsch rotate all structures in a trajectory against the initial structure.
- Interactively measure bond lengths, bond angles and torsion angles.
- Dynamically adjust user selected torsion angles.
- Display atom labels.
- Display coordinate axis.
- Dynamic modification of the color scheme (including color-by-element, color-by-atom-number, color-by-residue-number, color-by-temperature and color-by-occupancy).
- Dynamic lighting.
- Adjust atomic radii (including radii-by-temperature and radii-by-occupancy).
- Print to any Windows supported printer and copy images to the Windows clip board.
- Generate AVI movies from a molecular trajectory.
- Assign secondary structure via the STRIDE program.
- Stereo view.
- Directly query the Protein Data Bank and display the resulting structure.
- Detect and display hydrogen bonds (using the energetic criterion of Kabsch and Sander).
- Use the wheel mouse to zoom in and out.
- NEW: User defined clipping plane with rendered sphere/plane intersections.
- NEW: Paste temperature and occupancy PDB fields from the windows clipboard.
Qmol is available from Jason D. Gans who is a part of David I. Shalloway's group at Cornell University
(http://lancelot.bio.cornell.edu/jason/qmol.html).
SciPredict is a free program with optional models (after a 10 day trial period) that can be purchased at $150 each. The program models are based on the training of a Bayesian Regularized Neural Network. Preditions can be made individually by inputting SMILES strings or by processing files of SMILES strings or SD files. SciMetrics offers chemical prediction models for Vapor Pressure, Henry's Law, LogP, Water Solubility as well as the toxicity of chemicals to Tetrahymena Pyriformis and Fathead Minnow. Contact
- Dr. Frank Burden
SciMetrics
23 Harrow Street
Blackburn South
VIC 3130 Australia
Fax & VoiceMail: 613 8611 7960
http://www.scimetrics.com
Email: frank.burden@scimetrics.com
The Sigma Suite of programs provide data analysis, equation development and graphing. The programs include:
- SigmaPlot: A library of 2D and 3D graph types, mathematical transforms and summary statistics. Automatically fits and plots polynomial regressions up to 10th order and 95% or 99% confidence and prediction levels.
- SigmaStat, TableCurve, PeakFit: Advanced data fitting and analysis programs. Can be used to separate and fit up to 100 overlapping, difficult to resolve peaks on spectroscopy, chromatography and electrophoresis data.
- SigmaScan, SigmaScan Pro and SigmaGel: Image measurement and analysis software for digital images.
- Jandel Scientific Software
2591 Kerner Blvd.
San Refael, CA 94901 USA
Telephone: (415)453-6700
Fax: (415)453-7769
E-mail: sales@jandel.com
http://www.jandel.com
SigmaXL is a leading provider of user-friendly Excel add-in tools for statistical and graphical analysis. Our flagship product, SigmaXL, was designed from the ground up to be cost-effective, powerful, and easy to use. Features include:
- Measurement Systems Analysis with confidence intervals
- Multiple Linear Regression that accepts both continuous and categorical predictors
- Capability Combination Report
- Weibull Analysis
- Control Chart Tools
- Add Data to existing control chart
- Split limits by historical group
- Scroll through chart data
- Easy to read summary of test violations
Stat-Ease: Design-Expert software is an experimental design program available from
- Stat-Ease, Inc.
2021 East Hennepin Avenue, Suite 191
Minneapolis, MN 55413-2723
Phone: 612.378.9449
Fax: 612.378.2152
http://www.statease.com/
STATISTICA: Complete Windows and Macintosh based data analysis and graphing programs with thousands of on-screen customizable, presentation-quality graphs fully integrated with all procedures. Available from:
- StatSoft
2300 E. 14th Street
Tulsa, OK 74104 USA
Tel: (918)749-1119
Fax: (918)749-2217
E-mail: info@statsoft.com
http://www.statsoft.com
StatView is a statistical analysis package which runs on both Macintosh and Windows platforms. Statview provides a variety of statistical analyses and the ability to create high quality presentation graphics. Links between data and results are interactive so that changes to the data are immediately reflected in the models. Available from:
- SAS Institute Inc.
Attn: StatView Sales and Marketing
SAS Campus Drive
Cary, NC 27513 NC USA
FAX: (919) 677-4444
PHONE: (919) 677-8000
EMAIL: statview@sas.com
SYSTAT is a dynamic data explorer for Windows. Features for data management, interactive, exploratory data analysis, comprehensive statistics, and high quality graphics. Available from
- SPSS Inc.
Tel: 800-345-4740
http://www.spss.com
SymbMath is a computer algebra system that can perform exact numeric, symbolic and graphic computation.
Visual Math For Java: is a Java applet to serve as graphic calculator, equation solver, plotter of functions, derivatives and integrals.
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