53 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 8.1.0-1 2 0.00 Chemical and Biological Publishing Software danmc
datawarrior 5.0.0-1 0 0.00 Open-source data visualization and analysis program with embedded chemical intelligence ivanhoe1024
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
gnome-chemistry-utils 0.14.17-2 6 0.00 Gnome Chemistry Utilities (gcu). Includes gchempaint, a tool to draw molecules. shimi
gsim 21.3-3 0 0.00 A tool for visualisation and processing of NMR spectra a.kudelin
libcint 3.0.14-1 0 0.00 General GTO integrals for quantum chemistry katherlee
libcint-cint3 3.0.0-1 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 arcanis
nwchem-git r28217.efdd7b6c36-1 0 0.00 Ab initio computational chemistry software package (SVN trunk via Git) berquist
perl-chemistry-elements 1.071-1 0 0.00 Perl extension for working with Chemical Elements awacha
python-cclib 1.6.1-1 0 0.00 A library for parsing and interpreting the results of computational chemistry packages. berquist
python-cclib-git 1.5.4.r2295.1e3f6c58-1 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 1.6.1-1 0 0.00 Python module for quantum chemistry katherlee
python-pyscf-git 1.5.1.r20.ge0259cc4-1 0 0.00 Python-based Simulations of Chemistry Framework katherlee
python2-cclib 1.6.1-1 0 0.00 A library for parsing and interpreting the results of computational chemistry packages. berquist
python2-cclib-git 1.5.4.r2295.1e3f6c58-1 0 0.00 A library for parsing and interpreting the results of computational chemistry packages. (git version) 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 2.4.1-5 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-git 1.5.1.r20.ge0259cc4-1 0 0.00 Python-based Simulations of Chemistry Framework katherlee
python3-cactus 2017-5 0 0.00 Interface modules for CACTUS (CADD Group Chemoinformatics Tools and User Services). Xyne
python3-nist 2013.10-7 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
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
nwchem 6.8.1-4 5 0.00 Ab initio computational chemistry software package a.kudelin
python2-pyscf 1.6.1-1 1 0.00 Python-based Simulations of Chemistry Framework katherlee
pymol2 2.1.1-1 2 0.00 Molecular visualization system on an Open Source foundation with modern PyQt interface. Includes Python 2 & 3 Bindings. invik
psi4-git master-1 2 0.00 Open-source quantum chemistry hcar
openbabel-git 2.4.90.r5252.722b2134-1 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
fpocket-git r84.d9012c1-1 1 0.00 Fpocket is a very fast open source protein pocket detection algorithm based on Voronoi tessellation dviktor
libghemical 3.0.0-2 7 0.02 Library containing computational chemistry facility of ghemical ConnorBehan
liboglappth 1.0.0-2 7 0.02 Library containing computational chemistry facility of ghemical ConnorBehan
apbs 1.5-4 1 0.02 Electrostatic and solvation properties for complex molecules dviktor
pdb2pqr 2.1.1-5 1 0.02 Electrostatic and solvation properties for complex molecules dviktor
gabedit 2.5.0-1 4 0.02 A graphical user interface to computational chemistry packages Sylogista
marvin 18.24.0-1 5 0.04 Intuitive applications and API for chemical sketching, visualization and data exploration Mornielome
nwchem-bin 6.8.47.gitdf6c956.3.b1-2 2 0.04 Open Source High-Performance Computational Chemistry (Debian binary build) berquist
nwchem-data 6.8.47.gitdf6c956.3-1 1 0.04 Open Source High-Performance Computational Chemistry (basis sets, FF params needed for Debian binary build) berquist
pymol-python2 2.3.0-1 1 0.22 Molecular visualization system on an Open Source foundation dviktor
python-openchemistrypy-git 0.0.17-1 1 0.25 OpenChemistry python libraries. shivupa
freemol-svn r158-1 1 0.27 FreeMOL is an assembly of free and open source programs forming a framework for computational chemistry, informatics, structural biology and graphics dviktor
libint2 2.5.0-1 2 0.38 A library for the evaluation of molecular integrals of many-body operators over Gaussian functions dviktor

53 packages found. Page 1 of 2.

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