24 packages found. Page 1 of 1.

Name Version Votes Popularity? Description Maintainer Last Updated
avogadroapp 1.97.0-3 5 0.48 An advanced molecular editor vitor_hideyoshi 2022-09-29 21:46 (UTC)
apbs 3.4.1-2 3 0.43 Software for biomolecular electrostatics and solvation calculations willemsk 2022-12-01 08:45 (UTC)
python-pdb2pqr 3.5.2-1 1 0.43 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 2022-10-20 14:23 (UTC)
python-nmrglue 0.9-1 1 0.24 A module for working with NMR data in Python a.kudelin 2022-11-24 15:26 (UTC)
ovito 3.7.11-1 9 0.18 Open Visualization Tool a.kudelin 2022-11-13 11:09 (UTC)
fleur 6.1-1 2 0.06 A full-potential linearized augmented planewave code a.kudelin 2022-11-20 18:32 (UTC)
jdftx 1.7.0-1 2 0.00 Software for joint density functional theory a.kudelin 2022-02-08 11:11 (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)
xdrawchem 1.10.2-3 3 0.00 A two-dimensional molecule drawing program a.kudelin 2021-11-24 00:33 (UTC)
vesta-rpm 3.5.8-2 1 0.00 A 3D visualization program for structural models, volumetric data such as electron/nuclear densities, and crystal morphologies. wszqkzqk 2022-08-29 17:09 (UTC)
marvin 22.22.0-1 9 0.00 Intuitive applications and API for chemical sketching, visualization and data exploration fusion809 2023-01-01 00:59 (UTC)
yaehmop 3.1.0b2-4 0 0.00 Yet Another extended Huckel Molecular Orbital Package (YAeHMOP) lantw44 2021-04-10 17:53 (UTC)
python3-nist 2021-4 1 0.00 Modules for accessing and working with data from the National Institute of Standards and Technology (NIST). Xyne 2022-07-15 22:51 (UTC)
python3-cactus 2021-4 0 0.00 Interface modules for CACTUS (CADD Group Chemoinformatics Tools and User Services). Xyne 2022-07-15 22:49 (UTC)
python-openchemistrypy-git 0.0.22-1 1 0.00 OpenChemistry python libraries. shivupa 2021-08-11 03:56 (UTC)
platon 171020-2 1 0.00 A Multipurpose Crystallographic Tool a.kudelin 2020-11-19 11:05 (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)
libint2 2.6.0-2 3 0.00 A high-performance library for computing Gaussian integrals in quantum mechanics berquist 2020-01-20 14:48 (UTC)
libcmatrix 3.11.0-7 1 0.00 A library designed for numerical studies of problems in NMR a.kudelin 2022-11-26 16:24 (UTC)
gsim 21.3-6 1 0.00 A tool for visualisation and processing of NMR spectra a.kudelin 2022-11-26 16:27 (UTC)
gamess 2021R2.1-1 3 0.00 The General Atomic and Molecular Electronic Structure System a.kudelin 2022-02-05 12:22 (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)
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)
bader 1.0.4-1 2 0.00 Quantum chemistry - Bader population analysis specter119 2020-03-04 10:50 (UTC)

24 packages found. Page 1 of 1.