61 packages found. Page 1 of 2.

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Name Version Votes Popularity? Description Maintainer
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

61 packages found. Page 1 of 2.

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