| ccwatcher |
1.2.0-1 |
1 |
0.00 |
A QT monitors the progress of computational chemistry calculations during runtime. |
mrbit
|
| chemdoodle |
11.0.0-1 |
2 |
0.00 |
Chemical drawing and publishing software for desktop, web and mobile (Trial) |
ragouel
|
| cp2k-bin |
6.1-1 |
1 |
0.00 |
A quantum chemistry and solid state physics software package for atomistic simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems. (precompiled, OpenMP) |
berquist
|
| datawarrior |
5.0.0-1 |
0 |
0.00 |
Open-source data visualization and analysis program with embedded chemical intelligence |
ivanhoe1024
|
| fpocket-git |
r93.c530900-1 |
0 |
0.00 |
Fpocket is a very fast open source protein pocket detection algorithm based on Voronoi tessellation |
dviktor
|
| freemol-svn |
r158-1 |
0 |
0.00 |
FreeMOL is an assembly of free and open source programs forming a framework for computational chemistry, informatics, structural biology and graphics |
dviktor
|
| genchemlab |
1.0.1-1 |
3 |
0.00 |
An application intended to simulate common general chemistry laboratory exercises |
ids1024
|
| ghemical |
3.0.0-3 |
6 |
0.00 |
Computational chemistry package |
ConnorBehan
|
| ghemical-mpqc |
3.0.0-3 |
3 |
0.00 |
Computational chemistry package. Version with enabled mpqc |
arcanis
|
| libcint-cint3 |
3.0.18-1 |
0 |
0.00 |
General GTO integrals for quantum chemistry (cint3 branch) |
katherlee
|
| libghemical-mpqc |
3.0.0-2 |
1 |
0.00 |
Library containing computational chemistry facility of ghemical. Version with enabled mpqc and mopac7 |
arcanis
|
| mpqc-shared |
2.3.1-2 |
2 |
0.00 |
The Massively Parallel Quantum Chemistry Program. Version with shared libraries |
orphan
|
| mrchem |
1.0.0_alpha1-1 |
0 |
0.00 |
MRChem: MultiResolution Chemistry |
shivupa
|
| nwchem-git |
r28217.efdd7b6c36-1 |
0 |
0.00 |
Ab initio computational chemistry software package (SVN trunk via Git) |
berquist
|
| openbabel-git |
3.0.90.r5774.686ee22f2-1 |
3 |
0.00 |
A library designed to interconvert between many file formats used in molecular modeling and computational chemistry (git version, builds Python bindings) |
berquist
|
| openbabel2 |
2.4.1-1 |
0 |
0.00 |
A library designed to interconvert between many file formats used in molecular modeling and computational chemistry (libs only) |
dviktor
|
| pdb2pqr |
2.1.1-5 |
0 |
0.00 |
Electrostatic and solvation properties for complex molecules |
dviktor
|
| perl-chemistry-elements |
1.071-1 |
0 |
0.00 |
Perl extension for working with Chemical Elements |
awacha
|
| perl-chemistry-mol |
0.37-1 |
0 |
0.00 |
Molecule object toolkit |
dviktor
|
| psi4-git-gccmkl |
master-1 |
0 |
0.00 |
Open-source quantum chemistry |
shivupa
|
| pymol-python2 |
2.3.0-1 |
0 |
0.00 |
Molecular visualization system on an Open Source foundation |
dviktor
|
| python-basis_set_exchange |
0.8.12-1 |
0 |
0.00 |
A repository for quantum chemistry basis sets |
berquist
|
| python-cclib-git |
1.6.3.r2939.8ecf965c-2 |
0 |
0.00 |
A library for parsing and interpreting the results of computational chemistry packages. (git version) |
berquist
|
| python-chemlab-git |
0.4.1.r725.cc10e09-1 |
0 |
0.00 |
A general Python library for computational chemistry (git version) |
berquist
|
| python-pyquante2-git |
r548.4b05475-1 |
0 |
0.00 |
Python Quantum Chemistry Reloaded. This is a rewrite of the standard PyQuante program to clean up things that have been nagging me. (git version) |
berquist
|
| python-pyscf |
1.7.4-1 |
0 |
0.00 |
Python module for quantum chemistry |
katherlee
|
| python-qcelemental |
0.15.1-1 |
0 |
0.00 |
Periodic table, physical constants, and molecule parsing for quantum chemistry |
berquist
|
| python-qcengine |
0.15.0-1 |
0 |
0.00 |
Quantum chemistry program executor and IO standardizer (QCSchema) for quantum chemistry |
berquist
|
| python2-chemlab-git |
0.4.1.r725.cc10e09-1 |
0 |
0.00 |
A general Python library for computational chemistry (git version) |
berquist
|
| python2-openbabel |
3.0.0-1 |
0 |
0.00 |
A library designed to interconvert between many file formats used in molecular modeling and computational chemistry: Python2 bindings |
awacha
|
| python2-pyquante |
1.6.5-1 |
0 |
0.00 |
An open-source suite of programs for developing quantum chemistry methods written in Python. |
berquist
|
| python2-pyquante2-git |
r548.4b05475-1 |
0 |
0.00 |
Python Quantum Chemistry Reloaded. This is a rewrite of the standard PyQuante program to clean up things that have been nagging me. (git version) |
berquist
|
| python2-pyscf |
1.7.3-1 |
1 |
0.00 |
Python-based Simulations of Chemistry Framework |
TheGoliath
|
| python3-cactus |
2017-6 |
0 |
0.00 |
Interface modules for CACTUS (CADD Group Chemoinformatics Tools and User Services). |
Xyne
|
| python3-nist |
2013.10-8 |
1 |
0.00 |
Modules for accessing and working with data from the National Institute of Standards and Technology (NIST). |
Xyne
|
| wxmacmolplt |
7.7-1 |
8 |
0.00 |
An open-source gui for preparing, submitting and visualizing input and output for the GAMESS quantum chemistry package. |
hseara
|
| yaehmop |
3.1.0b2-4 |
0 |
0.00 |
Yet Another extended Huckel Molecular Orbital Package (YAeHMOP) |
lantw44
|
| gabedit |
2.5.0-1 |
4 |
0.00 |
A graphical user interface to computational chemistry packages |
Sylogista
|
| libghemical |
3.0.0-2 |
7 |
0.00 |
Library containing computational chemistry facility of ghemical |
ConnorBehan
|
| liboglappth |
1.0.0-2 |
7 |
0.00 |
Library containing computational chemistry facility of ghemical |
ConnorBehan
|
| nwchem-bin |
6.8.47.gitdf6c956.3.b1-2 |
2 |
0.00 |
Open Source High-Performance Computational Chemistry (Debian binary build) |
berquist
|
| nwchem-data |
6.8.47.gitdf6c956.3-1 |
1 |
0.00 |
Open Source High-Performance Computational Chemistry (basis sets, FF params needed for Debian binary build) |
berquist
|
| python-openchemistrypy-git |
0.0.17-1 |
1 |
0.00 |
OpenChemistry python libraries. |
shivupa
|
| cp2k |
7.1.0-2 |
1 |
0.00 |
A quantum chemistry and solid state physics software package |
dviktor
|
| bader |
1.0.4-1 |
2 |
0.00 |
Quantum chemistry - Bader population analysis |
specter119
|
| mopac7 |
1.15-1 |
6 |
0.00 |
Computational chemistry library, that provides function to ghemical |
ConnorBehan
|
| gnome-chemistry-utils |
0.14.17-3 |
7 |
0.00 |
Gnome Chemistry Utilities (gcu). Includes gchempaint, a tool to draw molecules. |
shimi
|
| python-pyscf-git |
1.6.4.r0.gaededeed-1 |
1 |
0.00 |
Python-based Simulations of Chemistry Framework |
katherlee
|
| gsim |
21.3-3 |
1 |
0.01 |
A tool for visualisation and processing of NMR spectra |
a.kudelin
|
| jdftx |
1.6.0-1 |
1 |
0.01 |
Software for joint density functional theory |
a.kudelin
|