27 packages found. Page 1 of 1.

Name Version Votes Popularity? Description Maintainer Last Updated
avogadro2-bin 1.99.0-2 0 0.00 An advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas. zxp19821005 2024-03-08 07:46 (UTC)
python3-nist 2021-15 1 0.00 Modules for accessing and working with data from the National Institute of Standards and Technology (NIST). Xyne 2024-05-17 23:44 (UTC)
python3-cactus 2021-15 0 0.00 Interface modules for CACTUS (CADD Group Chemoinformatics Tools and User Services). Xyne 2024-05-17 23:43 (UTC)
python-pdb2pqr 3.6.2-1 1 0.00 Automates many of the common tasks of preparing structures for continuum solvation calculations as well as many other types of biomolecular structure modeling, analysis, and simulation. willemsk 2024-01-10 16:03 (UTC)
apbs 3.4.1-2 3 0.00 Software for biomolecular electrostatics and solvation calculations willemsk 2022-12-01 08:45 (UTC)
bader 1.0.4-1 2 0.00 Quantum chemistry - Bader population analysis specter119 2020-03-04 10:50 (UTC)
python-openchemistrypy-git 0.0.22-1 1 0.00 OpenChemistry python libraries. shivupa 2021-08-11 03:56 (UTC)
avogadroapp 1.99.0-2 7 0.05 An advanced molecular editor malacology 2024-02-12 17:24 (UTC)
openchrom 1.5.0-1 2 0.00 Visualization and analysis of mass spectrometric and chromatographic data Mailaender 2022-12-16 19:23 (UTC)
yaehmop 3.1.0b2-4 0 0.00 Yet Another extended Huckel Molecular Orbital Package (YAeHMOP) lantw44 2021-04-10 17:53 (UTC)
datawarrior 5.5.0-1 0 0.00 Open-source data visualization and analysis program with embedded chemical intelligence ivanhoe1024 2021-04-15 09:32 (UTC)
rdkit 2024_03_3-1 8 0.42 RDKit - A collection of cheminformatics and machine-learning software written in C++ and Python. hseara 2024-06-05 04:24 (UTC)
python-mdanalysis 2.7.0-1 1 0.00 An object-oriented python toolkit to analyze molecular dynamics trajectories generated by CHARMM, Gromacs, NAMD, LAMMPS, or Amber. hseara 2024-05-03 12:59 (UTC)
gromacs 2024.2-1 23 0.00 A versatile package to perform molecular dynamics, i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles. hseara 2024-05-27 11:48 (UTC)
ovito 3.10.6-1 11 0.00 Open Visualization Tool carlosal1015 2024-05-03 17:45 (UTC)
vesta 3.5.8-2 12 0.00 Visualization for Electronic and STructural Analysis a.kudelin 2024-02-09 15:23 (UTC)
python-nmrglue 0.9-1 1 0.00 A module for working with NMR data in Python a.kudelin 2022-11-24 15:26 (UTC)
platon 171020-2 1 0.00 A Multipurpose Crystallographic Tool a.kudelin 2020-11-19 11:05 (UTC)
libcmatrix 3.11.0-9 1 0.00 A library designed for numerical studies of problems in NMR a.kudelin 2024-05-29 08:50 (UTC)
jdftx 1.7.0-1 2 0.00 Software for joint density functional theory a.kudelin 2022-02-08 11:11 (UTC)
gsim 21.3-7 1 0.00 A tool for visualisation and processing of NMR spectra a.kudelin 2023-09-06 20:25 (UTC)
gamess 2023R2-1 3 0.00 The General Atomic and Molecular Electronic Structure System a.kudelin 2024-01-27 10:08 (UTC)
fleur 6.1-2 2 0.00 A full-potential linearized augmented planewave code a.kudelin 2023-04-07 14:30 (UTC)
xdrawchem 1.10.2-3 3 0.00 A two-dimensional molecule drawing program orphan 2021-11-24 00:33 (UTC)
libint2 2.9.0-1 4 0.00 A high-performance library for computing Gaussian integrals in quantum mechanics orphan 2024-06-09 20:57 (UTC)
fpocket-git r93.c530900-1 0 0.00 Fpocket is a very fast open source protein pocket detection algorithm based on Voronoi tessellation orphan 2019-09-02 16:36 (UTC)
chemdoodle 11.7.0-1 3 0.00 Chemical drawing and publishing software for desktop, web and mobile (Trial) orphan 2021-11-27 12:20 (UTC)

27 packages found. Page 1 of 1.