|
libint2
|
2.7.2-1 |
4 |
1.00
|
A high-performance library for computing Gaussian integrals in quantum mechanics |
Mr.Smith1974
|
2023-06-05 06:38 (UTC) |
|
ovito
|
3.8.4-1 |
10 |
0.33
|
Open Visualization Tool |
a.kudelin
|
2023-06-05 23:20 (UTC) |
|
gromacs
|
2023.1-2 |
24 |
0.24
|
A versatile package to perform molecular dynamics, i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles. |
hseara
|
2023-06-01 14:52 (UTC) |
|
avogadroapp
|
1.97.0-3 |
5 |
0.04
|
An advanced molecular editor |
vitor_hideyoshi
|
2022-09-29 21:46 (UTC) |
|
python-pdb2pqr
|
3.6.1-1 |
1 |
0.03
|
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
|
2023-05-07 10:56 (UTC) |
|
apbs
|
3.4.1-2 |
3 |
0.03
|
Software for biomolecular electrostatics and solvation calculations |
willemsk
|
2022-12-01 08:45 (UTC) |
|
python-nmrglue
|
0.9-1 |
1 |
0.02
|
A module for working with NMR data in Python |
a.kudelin
|
2022-11-24 15:26 (UTC) |
|
fleur
|
6.1-2 |
2 |
0.00
|
A full-potential linearized augmented planewave code |
a.kudelin
|
2023-04-07 14:30 (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) |
|
yaehmop
|
3.1.0b2-4 |
0 |
0.00
|
Yet Another extended Huckel Molecular Orbital Package (YAeHMOP) |
lantw44
|
2021-04-10 17:53 (UTC) |
|
rdkit
|
2023_03_1-1 |
7 |
0.00
|
RDKit - A collection of cheminformatics and machine-learning software written in C++ and Python. |
hseara
|
2023-05-23 16:44 (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) |
|
python-mdanalysis
|
2.4.3-1 |
1 |
0.00
|
An object-oriented python toolkit to analyze molecular dynamics trajectories generated by CHARMM, Gromacs, NAMD, LAMMPS, or Amber. |
hseara
|
2023-05-27 13:12 (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) |
|
marvin
|
23.4.0-1 |
9 |
0.00
|
Intuitive applications and API for chemical sketching, visualization and data exploration |
fusion809
|
2023-03-19 15:44 (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) |