Chemistry

Welcome to the Chemistry

App/Package	Abstract	Addition or Link
CheMPS2	Spin-adapted implementation of DMRG for ab initio quantum chemistry
Jmol	Java 3D viewer for chemical structures
MolScript	Display 3D molecules in schematic and detailed representations
atom-chemistry	Program for DFT calculations in atoms
avogadro2	Chemical editor and visualization application
avogadrolibs	Avogadro2 libraries for chemical editor and visualization applications
bagel	Brilliantly Advanced General Electronic-structure Library
bodr	Chemistry data like element and isotope properties, atomic radii, etc
cdk-chemistry	Chemistry Development Kit
checkmol	Analyze molecules for the presence of functional groups
chemical-mime-data	Collection of chemical MIME types for UNIX desktops
chemtool	Draw organic molecules easily and store them
cp2k	Quantum chemistry and solid state physics software package
dalton	Powerful molecular electronic structure program for quantum chemistry
datawarrior	Chemistry-aware multi-purpose data visualization and analysis program
dkh	Wolf, Reiher, and Hess's Douglas-Kroll-Hess relativistic correction
dlpolyclassic	Molecular dynamics simulation package
elk-chemistry-	All-electron full-potential linearised augmented-planewave code
epte	Electronic Periodic Table of the Elements
erd	AcesIII electron repulsion integrals
erkale	Quantum chemistry program to solve the electronic structure of atoms
erkale-pseudopotentials	Pseudopotentials for Erkale, the quantum chemistry program
erkale-serial	Quantum chemistry program to solve the electronic structure of atoms
fleur	FLAPW code for atomic computations in quantum chemistry and physics
gabedit	Graphical user interface for several chemistry software packages
gamess-us	General Atomic and Molecular Electronic Structure System (US)
gchemutils	C++ classes and Gtk3 widgets related to chemistry
gdma	Anthony Stone's Gaussian Distributed Multipole Analysis
ghemical	Computational chemistry software package
gpaw-setups	Setups (data files) for py-gpaw, the DFT quantum chemistry software
gromacs	Compute molecular dynamics
iboview	Program for analyzing molecular electronic structure
jdftx	Software for joint density functional theory in chemistry
kalzium	Periodic table of elements for KDE 4
kim-api	Framework for reliable, reproducible, portable molecular simulations
lammps	Classical molecular dynamics code with a focus on materials modeling
latte	Quantum chemistry: Density functional tight binding molecular dynamics
libccp4	Protein X-ray crystallography toolkit
libcint	General GTO integrals for quantum chemistry
libefp	Effective fragment potential method in quantum chemistry
libgridxc	Library to compute the exchange and correlation energy and potentials
libint	Evaluate the integrals in modern atomic and molecular theory
liboglappth	Support libraries of science/ghemical port
libssm	C++ toolkit for superposition of macromolecules
lm-uiuc	Software for sampling trajectories of the reaction-diffusion equations
luscus	Molecular editor and viewer
madness	Multiresolution adaptive numeric environment for scientific simulation
massxpert	massXpert software for (bio)chemists
mdynamix	General purpose molecular dynamics code
mmdb2	C++ toolkit for working with macromolecular coordinate files
mmtf-cpp	C++ MMTF format API, decoder and encoder, for molecular structures
mol2ps	Read molecular structure files and generate Postscript output
molgif	Tool to create GIF animations of molecules
molsketch	2D molecule editor
mpqc	Massively Parallel Quantum Chemistry Program
msms	Program to efficiently compute molecular surfaces
multiwfn	Multifunctional wavefunction analysis for quantum chemistry
namd	Computer software for molecular dynamics simulation
nwchem	High-performance computational chemistry software
nwchem-data	Data for NWChem, the computational chemistry software
openbabel	Chemical toolbox designed to speak the many languages of chemical data
openkim	Knowledgebase of Interatomic Models
openkim-models	Open Knowledgebase of Interatomic Models
opsin	Open Parser for Systematic IUPAC Nomenclature of chemical names
p5-Chemistry-3DBuilder	Generate 3D coordinates from a connection table
p5-Chemistry-Bond-Find	Detect bonds in a molecule and assign formal bond orders
p5-Chemistry-Canonicalize	Number the atoms in a molecule in a unique way
p5-Chemistry-Elements	Perl extension for working with Chemical Elements
p5-Chemistry-File-MDLMol	MDL molfile reader/write
p5-Chemistry-File-Mopac	MOPAC 6 input file reader/writer
p5-Chemistry-File-PDB	Perl module to read and write PDB files
p5-Chemistry-File-SLN	SLN linear notation parser/writer
p5-Chemistry-File-SMARTS	SMARTS chemical substructure pattern linear notation parser
p5-Chemistry-File-SMILES	SMILES linear notation parser/writer
p5-Chemistry-File-VRML	Generate VRML models for molecules
p5-Chemistry-File-XYZ	XYZ molecule format reader/writer
p5-Chemistry-FormulaPattern	Match molecule by formula
p5-Chemistry-InternalCoords	Represent the position of an atom using internal coordinates
p5-Chemistry-Isotope	Table of the isotopes exact mass data
p5-Chemistry-MacroMol	Perl toolkit to describe macromolecules
p5-Chemistry-MidasPattern	Select atoms in macromolecules
p5-Chemistry-Mok	Molecular awk interpreter
p5-Chemistry-Mol	Perl toolkit to describe molecules
p5-Chemistry-Pattern	Chemical substructure pattern matching
p5-Chemistry-Reaction	Represent a ring as a substructure of a molecule
p5-Chemistry-Ring	Represent a ring as a substructure of a molecule
p5-PerlMol	Perl modules for molecular chemistry
packmol	Pack molecules in defined regions of space
pcmsolver	API for the Polarizable Continuum Model
py27-MDAnalysis	Python library to analyze molecular dynamics trajectories
py27-MDAnalysisTests	Test code and the trajectory data for test cases of MDAnalysis
py27-PyQuante	Quantum chemistry in Python
py27-pymol	OpenGL-based molecular visualization system
py37-MDAnalysis	Python library to analyze molecular dynamics trajectories
py37-MDAnalysisTests	Test code and the trajectory data for test cases of MDAnalysis
py37-avogadrolibs	Python bindings for Avogadro2 chemistry libraries
py37-chainer-chemistry	Library for deep learning in biology and chemistry
py37-chempy	Package useful for solving problems in chemistry
py37-gpaw	DFT and beyond within the projector-augmented wave method in chemistry
py37-molmod	Collection of molecular modelling tools for python
py37-qcelemental	Essentials for quantum chemistry
py37-qcengine	Quantum chemistry program executor and IO standardizer (QCSchema)
py37-qspin	Learn quantum spin and entanglement
py37-rmf	Library to support reading and writing of Rich Molecular Format files
py37-scoria	Lightweight molecule manipulation codebase
qbox	First-principles molecular dynamics code
qmcpack	Many-body ab initio Quantum Monte Carlo code for quantum chemstry
If you don't find a package, you are looking for, we recommend to search the Ports Collection.
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