Editing Chemistry

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|style="text-align:center;padding: 10px" | '''Welcome to the'''[[image:Icon Disti GhostBSD.png|100px|link=http://www.ghostbsd.org/]] '''{{PAGENAME}}'''
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! scope="col" style="width: 100px;"|'''App/Package'''
! scope="col" style="width: 350px;"|'''Abstract'''
! scope="col" style="width: 250px;"|'''Addition or Link'''
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|CheMPS2
|Spin-adapted implementation of DMRG for ab initio quantum chemistry
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/chemps2/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://github.com/SebWouters/CheMPS2]]
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|Jmol
|Java 3D viewer for chemical structures
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/jmol/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://sourceforge.net/projects/jmol/]]
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|MolScript
|Display 3D molecules in schematic and detailed representations
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/molscript/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=http://avatar.se/molscript/molscript.html]]
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|atom-chemistry
|Program for DFT calculations in atoms
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/atom/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://departments.icmab.es/leem/siesta/]]
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|avogadro2
|Chemical editor and visualization application
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/avogadro2/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://www.openchemistry.org/projects/avogadro2/]]
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|avogadrolibs
|Avogadro2 libraries for chemical editor and visualization applications
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/avogadrolibs/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://www.openchemistry.org/projects/avogadro2/]] 
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|bagel
|Brilliantly Advanced General Electronic-structure Library
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/bagel/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://nubakery.org/]]
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|bodr
|Chemistry data like element and isotope properties, atomic radii, etc
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/bodr/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://sourceforge.net/projects/bodr/]]
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|cdk-chemistry
|Chemistry Development Kit
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/cdk/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://cdk.github.io/]]
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|checkmol
|Analyze molecules for the presence of functional groups
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/checkmol/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=http://merian.pch.univie.ac.at/~nhaider/cheminf/cmmm.html]]
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|chemical-mime-data
|Collection of chemical MIME types for UNIX desktops
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/chemical-mime-data/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=http://chemical-mime.sourceforge.net/]]
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|chemtool
|Draw organic molecules easily and store them
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/chemtool/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=http://ruby.chemie.uni-freiburg.de/~martin/chemtool/]]
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|cp2k
|Quantum chemistry and solid state physics software package
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/cp2k/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://www.cp2k.org/]] 
|-
|dalton
|Powerful molecular electronic structure program for quantum chemistry
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/dalton/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=http://daltonprogram.org/]]
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|datawarrior
|Chemistry-aware multi-purpose data visualization and analysis program
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/datawarrior/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=http://www.openmolecules.org/]]
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|dkh
|Wolf, Reiher, and Hess's Douglas-Kroll-Hess relativistic correction
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/dkh/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=http://www.reiher.ethz.ch/software/dkh-x2c.html]] 
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|dlpolyclassic
|Molecular dynamics simulation package
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/dlpoly-classic/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=http://ccpforge.cse.rl.ac.uk/gf/project/dl_poly_classic/]]
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|elk-chemistry-
|All-electron full-potential linearised augmented-planewave code
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/elk/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=http://elk.sourceforge.net/]]
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|epte
|Electronic Periodic Table of the Elements
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/epte/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=http://www.toddmiller.com/epte/]]
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|erd
|AcesIII electron repulsion integrals
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/erd/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://github.com/psi4/erd]] 
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|erkale
|Quantum chemistry program to solve the electronic structure of atoms
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/erkale/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://github.com/susilehtola/erkale]] 
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|erkale-pseudopotentials
|Pseudopotentials for Erkale, the quantum chemistry program
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/erkale-pseudopotentials/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://github.com/susilehtola/erkale]]
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|erkale-serial
|Quantum chemistry program to solve the electronic structure of atoms
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/erkale/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://github.com/susilehtola/erkale]]
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|fleur
|FLAPW code for atomic computations in quantum chemistry and physics
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/fleur/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=http://www.flapw.de/pm/index.php]]
|-
|gabedit
|Graphical user interface for several chemistry software packages
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/gabedit/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://sourceforge.net/projects/gabedit/]]
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|gamess-us
|General Atomic and Molecular Electronic Structure System (US)
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/gamess-us/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://www.msg.chem.iastate.edu/gamess/]]
|-
|gchemutils
|C++ classes and Gtk3 widgets related to chemistry
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/gchemutils/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=http://www.nongnu.org/gchemutils/]] 
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|gdma
|Anthony Stone's Gaussian Distributed Multipole Analysis
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/gdma/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://github.com/psi4/gdma]]
|-
|ghemical
|Computational chemistry software package
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/ghemical/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://www.bioinformatics.org/ghemical/ghemical/index.html]]
|-
|gpaw-setups
|Setups (data files) for py-gpaw, the DFT quantum chemistry software
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/gpaw-setups/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://wiki.fysik.dtu.dk/gpaw/setups/setups.html]] 
|-
|gromacs
|Compute molecular dynamics
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/gromacs/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=http://www.gromacs.org]]
|-
|iboview
|Program for analyzing molecular electronic structure
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/iboview/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=http://www.iboview.org/]]
|-
|jdftx
|Software for joint density functional theory in chemistry
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/jdftx/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=http://jdftx.org/]]
|-
|kalzium
|Periodic table of elements for KDE 4
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/kalzium/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=http://www.kde.org/applications/education/kalzium]] 
|-
|kim-api
|Framework for reliable, reproducible, portable molecular simulations
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/kim-api/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://openkim.org/]] 
|-
|lammps
|Classical molecular dynamics code with a focus on materials modeling
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/lammps/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://lammps.sandia.gov/]]
|-
|latte
|Quantum chemistry: Density functional tight binding molecular dynamics
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/latte/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://github.com/lanl/LATTE]]
|-
|libccp4
|Protein X-ray crystallography toolkit
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/libccp4/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://www.ccp4.ac.uk/]] 
|-
|libcint
|General GTO integrals for quantum chemistry
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/libcint/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://github.com/sunqm/libcint]]
|-
|libefp
|Effective fragment potential method in quantum chemistry
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/libefp/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://libefp.github.io]]
|-
|libgridxc
|Library to compute the exchange and correlation energy and potentials
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/libgridxc/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://launchpad.net/libgridxc]] 
|-
|libint
|Evaluate the integrals in modern atomic and molecular theory
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/libint/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://github.com/evaleev/libint]] 
|-
|liboglappth
|Support libraries of science/ghemical port
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/liboglappth/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=http://www.uku.fi/~thassine/projects/ghemical/]]
|-
|libssm
|C++ toolkit for superposition of macromolecules
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/libssm/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://launchpad.net/ssm]]
|-
|lm-uiuc
|Software for sampling trajectories of the reaction-diffusion equations
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/lm/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=http://www.scs.illinois.edu/schulten/lm/]] 
|-
|luscus
|Molecular editor and viewer
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/luscus/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://sourceforge.net/projects/luscus/]]
|-
|madness
|Multiresolution adaptive numeric environment for scientific simulation
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/madness/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://github.com/m-a-d-n-e-s-s/madness]]
|-
|massxpert
|massXpert software for (bio)chemists
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/massxpert/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://salsa.debian.org/debichem-team/massxpert]]
|-
|mdynamix
|General purpose molecular dynamics code
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/mdynamix/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=http://www.fos.su.se/~sasha/mdynamix/]] 
|-
|mmdb2
|C++ toolkit for working with macromolecular coordinate files
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/mmdb2/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://launchpad.net/mmdb]]
|-
|mmtf-cpp
|C++ MMTF format API, decoder and encoder, for molecular structures
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/mmtf-cpp/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://mmtf.rcsb.org/]] 
|-
|mol2ps
|Read molecular structure files and generate Postscript output
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/mol2ps/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=http://merian.pch.univie.ac.at/~nhaider/cheminf/mol2ps.html]]
|-
|molgif
|Tool to create GIF animations of molecules
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/molgif/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://github.com/ilyak/molgif]] 
|-
|molsketch
|2D molecule editor
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/molsketch/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://molsketch.sourceforge.net/]]
|-
|mpqc
|Massively Parallel Quantum Chemistry Program
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/mpqc/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|linkhttps://mpqc.org/]] 
|-
|msms
|Program to efficiently compute molecular surfaces
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/msms/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|linkhttp://mgltools.scripps.edu/downloads#msms]]
|-
|multiwfn
|Multifunctional wavefunction analysis for quantum chemistry
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/multiwfn/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|linkhttp://sobereva.com/multiwfn/index.html]] 
|-
|namd
|Computer software for molecular dynamics simulation
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/namd/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://www.ks.uiuc.edu/Research/namd/]]
|-
|nwchem
|High-performance computational chemistry software
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/nwchem/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=http://www.nwchem-sw.org/index.php/Main_Page]] 
|-
|nwchem-data
|Data for NWChem, the computational chemistry software
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/nwchem-data/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=http://www.nwchem-sw.org/index.php/Main_Page]]
|-
|openbabel
|Chemical toolbox designed to speak the many languages of chemical data
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/openbabel/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://openbabel.org/wiki/Main_Page]]
|-
|openkim
|Knowledgebase of Interatomic Models
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/openkim/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://openkim.org/]]
|-
|openkim-models
|Open Knowledgebase of Interatomic Models
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/openkim-models/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://openkim.org/]] 
|-
|opsin
|Open Parser for Systematic IUPAC Nomenclature of chemical names
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/opsin/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://bitbucket.org/dan2097/opsin/src/default/]]
|-
|p5-Chemistry-3DBuilder
|Generate 3D coordinates from a connection table
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/p5-Chemistry-3DBuilder/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://metacpan.org/release/Chemistry-3DBuilder]]
|-
|p5-Chemistry-Bond-Find
|Detect bonds in a molecule and assign formal bond orders
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/p5-Chemistry-Bond-Find/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://metacpan.org/release/Chemistry-Bond-Find]]
|-
|p5-Chemistry-Canonicalize
|Number the atoms in a molecule in a unique way
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/p5-Chemistry-Canonicalize/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://metacpan.org/release/Chemistry-Canonicalize]]
|-
|p5-Chemistry-Elements
|Perl extension for working with Chemical Elements
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/p5-Chemistry-Elements/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://metacpan.org/release/Chemistry-Elements]]
|-
|p5-Chemistry-File-MDLMol
|MDL molfile reader/write
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/p5-Chemistry-File-MDLMol/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://metacpan.org/release/Chemistry-File-SMARTS]]
|-
|p5-Chemistry-File-Mopac
|MOPAC 6 input file reader/writer
|[[File:1329059652.png|35px|link=https://metacpan.org/release/Chemistry-File-Mopac]]
|-   
|p5-Chemistry-File-PDB
|Perl module to read and write PDB files
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/p5-Chemistry-File-PDB/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://metacpan.org/release/Chemistry-File-PDB]]
|-
|p5-Chemistry-File-SLN
|SLN linear notation parser/writer
|[[File:1329059652.png|35px|link=https://metacpan.org/release/Chemistry-File-SLN]]
|-
|p5-Chemistry-File-SMARTS
|SMARTS chemical substructure pattern linear notation parser
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/p5-Chemistry-File-SMARTS/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://metacpan.org/release/Chemistry-File-SMARTS]]
|-
|p5-Chemistry-File-SMILES
|SMILES linear notation parser/writer
|[[File:1329059652.png|35px|link=https://metacpan.org/release/Chemistry-File-SMILES]]
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|p5-Chemistry-File-VRML
|Generate VRML models for molecules
|[[File:1329059652.png|35px|link=https://metacpan.org/release/Chemistry-File-VRML]]
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|p5-Chemistry-File-XYZ
|XYZ molecule format reader/writer
|[[File:1329059652.png|35px|link=https://metacpan.org/release/Chemistry-File-XYZ]]
|-
|p5-Chemistry-FormulaPattern
|Match molecule by formula
|[[File:1329059652.png|35px|link=https://metacpan.org/release/Chemistry-FormulaPattern]]
|-
|p5-Chemistry-InternalCoords
|Represent the position of an atom using internal coordinates
|[[File:1329059652.png|35px|link=File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/p5-Chemistry-InternalCoords/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://metacpan.org/release/Chemistry-InternalCoords]]
|-
|p5-Chemistry-Isotope
|Table of the isotopes exact mass data
|[[File:1329059652.png|35px|link=https://metacpan.org/release/Chemistry-Isotope]]
|-
|p5-Chemistry-MacroMol
|Perl toolkit to describe macromolecules
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/p5-Chemistry-MacroMol/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://metacpan.org/release/Chemistry-MacroMol]]
|-
|p5-Chemistry-MidasPattern
|Select atoms in macromolecules
|[[File:1329059652.png|35px|link=https://metacpan.org/release/Chemistry-MidasPattern]]
|-
|p5-Chemistry-Mok
|Molecular awk interpreter
|[[File:1329059652.png|35px|link=https://metacpan.org/release/Chemistry-Mok]]
|-
|p5-Chemistry-Mol
|Perl toolkit to describe molecules
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/p5-Chemistry-Mol/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=https://metacpan.org/release/Chemistry-Mol]]
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|p5-Chemistry-Pattern
|Chemical substructure pattern matching
|[[File:1329059652.png|35px|link=https://metacpan.org/release/Chemistry-Pattern]]
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|p5-Chemistry-Reaction
|Represent a ring as a substructure of a molecule
|[[File:1329059652.png|35px|link=https://metacpan.org/release/Chemistry-Reaction]]
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|p5-Chemistry-Ring
|Represent a ring as a substructure of a molecule
|[[File:1329059652.png|35px|link=https://metacpan.org/release/Chemistry-Ring]]
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|p5-PerlMol
|Perl modules for molecular chemistry
|[[File:1329059652.png|35px|link=https://metacpan.org/release/PerlMol]]
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|packmol
|Pack molecules in defined regions of space
|[[File:Icon FreeBSD.png|100px|link=https://svnweb.freebsd.org/ports/head/science/packmol/pkg-descr?revision=HEAD]] [[File:1329059652.png|35px|link=http://m3g.iqm.unicamp.br/packmol/home.shtml]]
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|pcmsolver
|API for the Polarizable Continuum Model
|[[https://svnweb.freebsd.org/ports/head/science/pcmsolver/pkg-descr?revision=HEAD]] [[https://github.com/PCMSolver/pcmsolver]] 
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|py27-MDAnalysis
|Python library to analyze molecular dynamics trajectories
|[[https://svnweb.freebsd.org/ports/head/science/py-MDAnalysis/pkg-descr?revision=HEAD]] [[https://www.mdanalysis.org]]
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|py27-MDAnalysisTests
|Test code and the trajectory data for test cases of MDAnalysis
|[[https://www.mdanalysis.org]]
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|py27-PyQuante
|Quantum chemistry in Python
|[[https://svnweb.freebsd.org/ports/head/science/py-PyQuante/pkg-descr?revision=HEAD]] [[http://pyquante.sourceforge.net/]]
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|py27-pymol
|OpenGL-based molecular visualization system
|[[https://svnweb.freebsd.org/ports/head/science/py-pymol/pkg-descr?revision=HEAD]] [[https://pymol.org/2/]] 
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|py37-MDAnalysis
|Python library to analyze molecular dynamics trajectories
|[[https://svnweb.freebsd.org/ports/head/science/py-MDAnalysis/pkg-descr?revision=HEAD]] [[https://www.mdanalysis.org]]
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|py37-MDAnalysisTests
|Test code and the trajectory data for test cases of MDAnalysis
|[[https://www.mdanalysis.org]]
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|py37-avogadrolibs
|Python bindings for Avogadro2 chemistry libraries
|[[https://svnweb.freebsd.org/ports/head/science/py-avogadrolibs/pkg-descr?revision=HEAD]] [[https://www.openchemistry.org/projects/avogadro2/]]
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|py37-chainer-chemistry
|Library for deep learning in biology and chemistry
|[[https://svnweb.freebsd.org/ports/head/science/py-chainer-chemistry/pkg-descr?revision=HEAD]] [[https://github.com/pfnet-research/chainer-chemistry]]
|-
|py37-chempy
|Package useful for solving problems in chemistry
|[[https://svnweb.freebsd.org/ports/head/science/py-chempy/pkg-descr?revision=HEAD]] [[https://github.com/bjodah/chempy]] 
|-
|py37-gpaw
|DFT and beyond within the projector-augmented wave method in chemistry
|[[https://svnweb.freebsd.org/ports/head/science/py-gpaw/pkg-descr?revision=HEAD]] [[https://wiki.fysik.dtu.dk/gpaw/]]
|-
|py37-molmod
|Collection of molecular modelling tools for python
|[[https://svnweb.freebsd.org/ports/head/science/py-molmod/pkg-descr?revision=HEAD]] [[https://github.com/molmod/molmod]]
|-
|py37-qcelemental
|Essentials for quantum chemistry
|[[https://svnweb.freebsd.org/ports/head/science/py-qcelemental/pkg-descr?revision=HEAD]] [[https://github.com/MolSSI/QCElemental]]
|-
|py37-qcengine
|Quantum chemistry program executor and IO standardizer (QCSchema)
|[[https://svnweb.freebsd.org/ports/head/science/py-qcengine/pkg-descr?revision=HEAD]] [[https://github.com/MolSSI/QCEngine]] 
|-
|py37-qspin
|Learn quantum spin and entanglement
|[[https://svnweb.freebsd.org/ports/head/science/py-qspin/pkg-descr?revision=HEAD]] [[https://bitbucket.org/donald_gavel/qspin]]
|-
|py37-rmf
|Library to support reading and writing of Rich Molecular Format files
|[[https://svnweb.freebsd.org/ports/head/science/py-rmf/pkg-descr?revision=HEAD]] [[https://integrativemodeling.org/rmf/]]
|-
|py37-scoria
|Lightweight molecule manipulation codebase
|[[https://svnweb.freebsd.org/ports/head/science/py-scoria/pkg-descr?revision=HEAD]] [[https://git.durrantlab.com/jdurrant/scoria]]
|-
|qbox
|First-principles molecular dynamics code
|[[https://svnweb.freebsd.org/ports/head/science/qbox/pkg-descr?revision=HEAD]] [[http://qboxcode.org/]]
|-
|qmcpack
|Many-body ab initio Quantum Monte Carlo code for quantum chemstry
|[[https://svnweb.freebsd.org/ports/head/science/qmcpack/pkg-descr?revision=HEAD]] [[https://www.qmcpack.org/]]
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!colspan="3"|
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!colspan="3"|'''If you don't find a package, you are looking for, <br/>we recommend to search the ''' [[File:Icon FreeBSD.png|50px|link=https://www.freebsd.org/ports/categories-grouped.html]]'''Ports Collection.'''
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!colspan="3"|
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!colspan="3"|'''Back to ''' [[image:Icon Disti GhostBSD.png|50px|link=Science and Engineering]] '''Science and Engineering'''
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