Naming Chemical Compounds

PaDEL-DDPredictor is developed as an accessible and useful application that can calculate the absorption, distribution, metabolism, excretion and toxicological (ADMET) properties of chemical compounds. PaDEL-DDPredictor was developed with the help of the Java programming language and can run on...

A GUI application which estimates toxic hazard of chemical compounds. The latest version includes the following toxicity prediction modules: -Cramer rules (oral toxicity) -Toxicity mode of action via Verhaar scheme -Skin irritation prediction -Eye irritation prediction -Benigni / Bossa...

AMBIT offers chemoinformatics functionality via REST web services and desktop applications. Chemical compounds and data storage in MySQL database; substructure, similarity and other queries, descriptor calculation and predictive models building.


Platforms: Windows, Mac, Linux

Molarity is a simple application that enables you to adjust a drinks' concentration. What determines the concentration of a solution? What determines the concentration of a solution? Learn about the relationships between moles, liters, and molarity by adjusting the amount of solute and solution...


Platforms: Windows, Mac, Linux, Java

StoichTools comprises a set of Matlab functions for doing stoichiometric analysis. These functions parse standard chemical notation for a variety of stoichiometric calculations including finding molecular weights, balancing reactions for atom and charge conservation, finding independent...


Platforms: Matlab

Chemical Equation Expert is an integrated tool for chemistry professionals and students. You'll find complicated work such as balancing chemical equations and related calculations so easy and even enjoyable! Key Feafures - 1. An intelligent balancer Chemical Equation Expert balances chemical...


Platforms: Windows

These short functions convert identifier names between the most common naming conventions: CapitalizedWords, mixedCase and under_scores.


Platforms: Windows, Mac, *nix, Python, BSD Solaris

In the program, an example from the field of nonlinear chemical dynamics is presented. Governing equation and reaction scheme can be found in G. Nicolis, Dynamique Chimique, Thermodynamique, cindoTetique et mdoTecanique statistique, Dunod, Paris 2005. We use the arc length continuation method to...


Platforms: Matlab

Calculates conversion factors between compounds. Searches quantities of compounds in mixtures (sulutions). You can enter the desired quantities of the elements in the mix and you get the quantities of the entered compounds that have to be mixed.


Platforms: Windows, Windows CE

The development and curation of a range of XML-based tools for using Chemical Markup Language (CML), including XSD XML Schemas for validation, datatyping and constraining CML documents and XSLT Stylesheets for transforming, filtering and rendering.


Platforms: Windows, Mac, Linux

The Chemical Structures Project is a set of 3D structures of molecules in CML format. Each file contains also some physical properties, which can be access using a web browser or a CML file reader.


Platforms: Windows, Mac, Linux

How do you know if a chemical equation is balanced? What can you change to balance an equation? Play a game to test your ideas! Sample Learning Goals * Balance a chemical equation. * Recognize that atoms are conserved in a chemical reaction. * Describe the difference between coefficients and...


Platforms: Mac

PowerDNS project has developed a complete suite of technologies surrounding Internet Naming and email. Internet Naming is at the core of all online activities and is involved in each and every transaction on the net. Email remains the killer application of the Internet. Whats New in This...


Platforms: *nix

Nomen project is a tool which creates chemical structures from valid IUPAC names. It outputs a 2D view and (optionally) a CML file..


Platforms: *nix

Jmol is an applet and Java based application designed to display various 3D chemical information. Jmol's features include reading a variety of file types and output from quantum chemistry programs, and animation of multi-frame files and computed normal modes from quantum programs....


Platforms: Windows

PyRx is a Virtual Screening software for Computational Drug Discovery that can be used to screen libraries of compounds against potential drug targets. PyRx enables Medicinal Chemists to run Virtual Screening from any platform and helps users in every step of this process - from data preparation...


Platforms: Windows

SketchEl is an interactive chemical molecule sketching tool, and molecular spreadsheet data entry application. The feature set provided by the molecular sketcher is largely limited to the minimum features required to conveniently edit diagram representations of small molecule structures....


Platforms: Windows

MirrorJNDI is an open source Java Naming and Directory Interface (JNDI) service provider for accessing arbitrary Java objects in a hierarchical namespace. MirrorJNDI can store all it's data in XML or binary serialized form. It allows to create full copy of existing service provider's data,...


Platforms: Windows

The DynaFit application was developed to perform nonlinear least-squares regression of chemical kinetic, enzyme kinetic, or ligand-receptor binding data. The experimental data can be either initial reaction velocities in dependence on the concentration of varied species (e.g., inhibitor...


Platforms: Windows

Open Babel is a chemical toolbox designed to speak the many languages of chemical data. It's an open, collaborative project allowing anyone to search, convert, analyze, or store data from molecular modeling, chemistry, solid-state materials, biochemistry, or related areas. * Ready-to-use...


Platforms: Windows, Mac, *nix, C/C++, BSD