Search Results for "molecule"

MolecularGraph.jl is a graph-based molecule modeling and chemoinformatics analysis toolkit fully implemented in Julia.

...An example of an non-algebraic objective function whose derivative is algebraic is the Kullback–Leibler divergence. Homotopy continuation methods allow us to study the conformation space of molecules as for example cyclooctane (CH₂)₈. This molecule consists of eight carbon atoms aligned in a ring, and eight hydrogen atoms, each of which is attached to one of the carbon atoms.

...The reporting application provides a query builder and spreadsheet template designer. Both applications work with any relational data model. (Postgres and Oracle have been tested). The two applications have been initially developed for small molecule drug discovery research. However, they can be extended for use in other data domains.

Olex2 is visualisation software for small-molecule crystallography developed at Durham University/EPSRC. It provides comprehensive tools for crystallographic model manipulation for the end user and an extensible development framework for programmers. The project has been supported by Olexsys Ltd since 2010.

VividSTORM is a free and open-source standalone software with graphical user interface, for the correlated visualization and analysis of superresolution single molecule localization microscopy (SMLM) molecule lists and conventional pixel intensity-based images. The localization points (LPs) within this ROI can be analyzed using the selected built-in functions. NOTE: If you encounter issues not addressed by the user guide, please contact by message on this site or via e-mail for additional support: vividstorm[at]koki.mta.hu If you find our software useful in your project, please cite: Correlated confocal and super-resolution imaging by VividSTORM Nature Protocols 11, 163–183 (2016) doi:10.1038/nprot.2016.002

Calculates Natural Product(NP)-likeness of a molecule, i.e. the similarity of the molecule to the structure space covered by known natural products. NP-likeness is a useful criterion to screen compound libraries and to design new lead compounds. Maven dependancy: <dependency> <groupId>uk.ac.ebi.cheminformatics</groupId> <artifactId>NP-Likeness</artifactId> <version>2.1</version> </dependency> Required repository: <repositories> <repository> <id>ebi-repo</id> <name>EBI maven repository</name> <url>http://www.ebi.ac.uk/~maven/m2repo</url> <snapshots> <enabled>false</enabled> </snapshots> </repository> </repositories> Latest version of the project is available here in our GIT repo https://github.com/CS76/NP-Likeness

This is a Matlab software package for single molecule FRET data analysis.

Electron diffraction code for the simulation and data analysis of keV electron-molecule scattering.

A Java program to parse chemical names using IUPAC nomenclature. The output can be either a visualisation of the molecule, or in a form for other programs to use (e.g. CML).