Search Results for "toolkit"

...Whether you're building predictive models or managing compound repositories, Chem-Parser offers a user-friendly interface and high-throughput parsing capability that makes it an indispensable addition to any researcher's toolkit. A must-have tool for computational chemists, medicinal chemists, and data scientists involved in drug discovery and molecular

This software has moved to http://www.poissonboltzmann.org/.

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, biochemistry, or related areas

The Maltcms - Modular Application Toolkit for Chromatography Mass-Spectrometry is a JAVA API for preprocessing, alignment, analysis and visualization of data stored in open file formats used in Proteomics and Metabolomics research.

WavePacket is a toolkit for numerical simulation of distinguishable particles. It can solve single or coupled time-independent or time-dependent (linear) Schrödinger and Liouville-von Neumann-equations, as well as classical or quantum-classical Liouville equations. External electric fields can be added within the semiclassical dipole approximation, thus WavePacket can be used to simulate modern experiments involving ultrashort light pulses in photo-induced physics or chemistry, including quantum optimal control. ...

...NOTE: the RDKit source code and downloads are now in github: https://github.com/rdkit/rdkit The core algorithms and data structures are written in C++. Wrappers are provided to use the toolkit from either Python or Java. Additionally, the RDKit distribution includes a PostgreSQL-based cartridge that allows molecules to be stored in relational database and retrieved via substructure and similarity searches.

The Avalon Cheminformatics Toolkit contains tools to render and canonicalize SMILES and manipulate MOL file and related formats as well as structure fingerprinting.

Gavrog stands for "Generation, Analysis and Visualization of Reticular Ornaments using Gavrog". It is a Java library together with a suite of interactive applications for the study of periodic net-like structures in space and their applications.

A tool for visualization, classification, and quantification of three-dimensional secondary ion mass spectrometry data.

PerlMol is a collection of Perl modules for chemoinformatics and computational chemistry with the philosophy that "simple things should be simple". It should be possible to write one-liners that use this toolkit to do meaningful "molecular munging".

easy to use sepctrography software. allow to display spectrography curves, and to overlay severals curves. you can create firste or second derivatives from the curves, or place marks to identify peaks. finals drawings can be saved as png or pdf files.

This project has moved. Please follow the WWW link below.

The CheckCML project is a collection of modules for the production and checking of chemical experimental data represented as CML. The core CheckCML library provides classes for the checking process; tools such as OscarData allow for the production of CML

Mito-MAS-m is a simulator of the mitochondrial inner membrane and the enzymatic complexes embedded in it, implementing a coarse-grained (CG) model of the molecules using rigid structures and Dissipative Particules Dynamics (DPD) as motion equation.

MCDL is a small Java molecular viewer/editor for chemical structures, stored in Modular Chemical Descriptor Language linear notation. Features include accurate structure diagram generation, and Kekule chemical structure creation from aromatic bond list.

ElementViewer visualizes the elements of the PSE in 3d using the Bohr model.

REMD toolkit is designed as a C++ framework to build a replica-exchange molecular dynamics (REMD) program, suitable for solving the multiple-minima problem that prevents accurate estimation of thermodynamical properties.

GAST-Viz is a toolkit allowing for the creation of OpenGL atomistic simulation applications using discrete element modeling methods. A number of sample applications are included.

BlochLib is an expression template library of generic data structures and algorithms to perform large scale nuclear magnetic resonance classical and quantum mechanical spin simulations, with many I/O capabilities,and integrated numerical routines.

The program fuses 2 sets of molecules. It tries different relative positions of molecules before binding them, so that there is no or minimal intersection in the resulting molecule. The atom to be fused in a molecule is labeled with an R symbol.