Search Results for "molecule"

Molecule project is designed to aid in the development and testing of Ansible roles. Molecule provides support for testing with multiple instances, operating systems and distributions, virtualization providers, test frameworks and testing scenarios. Molecule encourages an approach that results in consistently developed roles that are well-written, easily understood and maintained.

Compose Multiplatform Navigation && ViewModel, inspired by Jetpack Navigation, ViewModel and Lifecycle, PreCompose provides similar (or even the same) components for you but in Kotlin, and it's Kotlin Multiplatform project.

This Ansible role automates the installation and initial configuration of Jenkins CI on servers running RHEL/CentOS or Debian/Ubuntu. It handles installation via package, ensures required tools like curl and Java 8+ are present, and is structured to integrate smoothly into repeatable provisioning workflows. Changes made to the Jenkins systemd override.conf file; the default set of changes set the configured URL prefix, Jenkins home directory, Jenkins port and adds the configured Jenkins and...

As a general data structure with strong expressive ability, graphs can be used to describe many problems in the real world, such as user networks in social scenarios, user and commodity networks in e-commerce scenarios, communication networks in telecom scenarios, and transaction networks in financial scenarios. and drug molecule networks in medical scenarios, etc. Data in the fields of text, speech, and images is easier to process into a grid-like type of Euclidean space, which is suitable for processing by existing deep learning models. Graph is a data type in non-Euclidean space and cannot be directly applied to existing methods, requiring a specially designed graph neural network system. ...

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.

SMSD is a Java based software library for calculating Maximum Common Subgraph (MCS) between small molecules. This will help us to find similarity/distance between two molecules. MCS is also used for screening drug like compounds by hitting molecules, which share common subgraph (substructure).

..."Bio.B-Gen" depends on the GROMACS topology and force field information (.top and .itp data files) during the generation stage. "Bio.B-Gen" adds specified number of copies of a molecule to an existing configuration to a specified spacial domain inside the system, such as a sphere, cube, spherical shell, layer, etc. Then, optionally, "Bio.B-Gen" resolves overlaps between molecules in the system and saves the new molecular configuration. By running "Bio.B-Gen" multiple times for different molecular species and spacial domains quite complex initial systems can be generated. ...

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