libopenchemlib-java

framework providing cheminformatics core functionality

OpenChemLib is Java based framework providing cheminformatics core functionality and user interface components. Its main focus is on organics chemistry and small molecules. It is built around a StereoMolecule class, which represents a molecule using atom and bond tables, provides atom neighbours, ring and aromaticity information, and supports MDL's concept of enhanced stereo representation. Additional classes provide, 2D-depiction, descriptor calculation, molecular similarity and substructure search, reaction search, property prediction, conformer generation, support for molfile and SMILES formats, energy minimization, ligand-protein interactions, and more. OpenChemLib's idcode represents molecules, fragments or reactions as canonical, very compact string that includes stereo and query features.

python3-tablib

format agnostic tabular dataset library (Python 3)

Tablib is a format agnostic tabular dataset library, written in Python. It allows you to import, export, and manipulate tabular data sets. Advanced features include, segregation, dynamic columns, tags & filtering, and seamless format import & export.

libmkl-blacs-openmpi-lp64

Intel® MKL : LP64 version of BLACS routines for Open MPI

Intel® Math Kernel Library (Intel® MKL) is a computing math library of highly optimized, extensively threaded routines for applications that require maximum performance.

osmosis

Command line OpenStreetMap data processor

Osmosis consists of a series of components that can be chained together in order to perform operations on an OpenStreetMap database or OpenStreetMap XML or PBF files. Such operations include: * Generate and load dumps from and to a database. * Produce changesets comparing databases and files and applying them to other databases and files. * Sort data contained in a file. * Extract data contained in a bounding box or in a polygon.

wayout

Wayland desktop widgets from standard input text

Wayout takes text from standard input and outputs it to a desktop-widget on Wayland desktops. Periodic updates are supported; e.g. newline separated input or any other delimiter of choice. This is called a *feed*. The desktop widget can be shown either on top (OSD-like functionality) or below other windows.

libunuran16

Universal Non-Uniform RAndom Number generator

This is a collection of algorithms for generating non-uniform pseudorandom variates as a library of C functions designed and implemented by the ARVAG (Automatic Random VAriate Generation) project group in Vienna.