Search Results for "compound"

Chem-Parser is an intuitive and efficient utility designed to streamline the data curation process for QSAR (Quantitative Structure–Activity Relationship) modeling and cheminformatics workflows. This versatile tool allows users to draw chemical structures, parse multiple SMILES strings, and automatically populate a structured table with associated compound names and custom-defined value tags such as biological activity or physicochemical properties. By enabling rapid structure-to-data mapping, Chem-Parser significantly reduces manual effort in dataset preparation, ensuring consistency and accuracy across large compound libraries. 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. ...

"Information is data in action", and, consequently, having good quality data is essential. The AESTEL package contains two highly configurable applications for data management: A data loader and a reporting application, i.e. DataLoader and AEREA, respectively. The data loader application applies user-defined instructions to validate, process and load data. The reporting application provides a query builder and spreadsheet template designer. Both applications work with any relational data...

...The core functionalities include the ability to compare datasets based on various structural and descriptor-based similarity indices as well as the means to calculate pair wise similarity between compounds or aggregated similarity of a compound to a set.

Analyses and Interactive visualizations of the structures, functions and actions of biomolecules including molecular surface computation, and protein-ligand interface and protein-ligand docking where the ligand could a small compound, a nucleic acid, membrane and other proteins, written in C++/Qt/openGL/GLSL with more than 125,000 lines of codes. In addition to Qt, the only external library needed is GSL everything else is coded from the scratch.

ChelomEx identifies chromatographic features of metal complexes and associated free ligands or other related adducts in high-resolution LC-MS data. A built-in graphical user interface and compound library aid in the efficient evaluation of the results. If you use ChelomEx for your research, please cite our Analytical Chemistry paper that describes the software (http://dx.doi.org/10.1021/ac503000e). To comment, send bug reports or suggestions for additional features to be implemented in future versions please send me a message. ...

CS-Miner stands for Chemical Space Miner and is a software tool for navigating in chemical space of compound databases. It helps for deriving appropriate classification models and performing virtual screening. Download it via: http://csminer.com/csm/?p=7 A quick tutorial is available through: http://csminer.com/csm/?p=8

Diversity assessments and comparisons of large compound databases require calculating similarities of millions of compounds in an affordable time. ParaSim addresses this challenge by parallelizing the calculations according to the number of computing cores available on a single machine. It is optimized for the throughput of very large numbers of query structures against very large numbers of reference structures.

This application is intended to help students with the basics of chemistry. It can solve basic gas laws equations, and find the molar mass of a compound or element. These tasks allow students to cut the repetition out of basic chemistry.

A GUI to calculate chemical compound characteristics along with their Neutron and X-Ray Scattering Length Densities. Comes as standalone package for Windows, Linux and MacOS (in the future).

Molecular Interaction Potential Generator MIPGEN is a python program that will calculate Molecular Interaction Potential grids over a given molecule, that could be either a protein or a small organic compound (drug). The output will be a series of grids with DX format (*.dx) that the user will be able to visualize using any Molecular visualization program like VMD, PyMol, Chimera... For more information on dependencies and usage, please read the Documentation. Users are welcome to post any bug or request under BUGS & REQUESTS menu. ...

...The programs main features are: * Get information about an element * Calculate the amount of moles of an element * Calculate the Empirical and Molecular formulas of a compound