The sci-chemistry category contains software that can be used in chemistral scientific environments.

aquaProgram suite in this distribution calculates restraint violations
autodockA suite of automated docking tools
autodock_vinaProgram for drug discovery, molecular docking and virtual screening
avogadro2Advanced molecule editor and visualizer 2
bodrThe Blue Obelisk Data Repository listing element and isotope properties
cara-binAnalysis of NMR spectra and Computer Aided Resonance Assignment
chemexProgram to fit chemical exchange induced shift and relaxation data
chemical-mime-dataA collection of data files to add support for chemical MIME types
chemtoolA GTK program for drawing organic molecules
clashlistBuild lists of van der Waals clashes from an input PDB file
clusterBuild lists of collections of interacting items
dsspThe protein secondary structure standard
easychemChemical structure drawing program - focused on presentation
elemperiodic table of the elements
gelementalPeriodic table viewer with detailed information on the chemical elements
gnome-chemistry-utilsPrograms and library containing GTK widgets and C++ classes related to chemistry
gperiodicPeriodic table application for Linux
gromacsThe ultimate molecular dynamics simulation package
GromacsWrapperPython framework for Gromacs
ksdsspAn open source implementation of sci-chemistry/dssp
MDAnalysisA python library to analyze and manipulate molecular dynamics trajectories
modellerHomology or comparative modeling of protein three-dimensional structures
moldenDisplay molecular density from GAMESS-UK, GAMESS-US, GAUSSIAN and Mopac/Ampac
moldyMolecular dynamics simulations platform
molequeueAbstract, manage and coordinate execution of tasks
molmolPublication-quality molecular visualization package
molsketchA drawing tool for 2D molecular structures
mopac7Autotooled, updated version of a powerful, fast semi-empirical package
mpqcThe Massively Parallel Quantum Chemistry Program
msms-binMSMS very efficiently computes triangulations of Solvent Excluded Surfaces
mustangMUltiple STructural AligNment AlGorithm
namdA powerful and highly parallelized molecular dynamics code
openbabelInterconverts file formats used in molecular modeling
ParmEdParameter and topology file editor and molecular mechanical simulator engine
pdbcatManipulate and process PDB files using tools such as Perl, awk, etc
pdbcnsConvert atom names for amino acids/nucleic acid bases between PDB and CNS format
pdbmatCalculate Tirion's model from pdb structures
probeEvaluates atomic packing within or between molecules
procheckChecks the stereochemical quality of a protein structure
propkapKa-value prediction of ionizable groups in protein and protein-ligand complexes
psiSuite for ab initio quantum chemistry computing various molecular properties
pymolA Python-extensible molecular graphics system
raster3dGeneration high quality raster images of proteins or other molecules
suitenameThe ROC RNA Ontology nomenclature and conformer-list development
surfSolvent accesible Surface calculator
theseusMaximum likelihood superpositioning and analysis of macromolecular structures
threeV3V: Voss Volume Voxelator
tinkerMolecular modeling package that includes force fields, such as AMBER and CHARMM
tm-alignQuick & Accurate Structural Alignment
vmdVisual Molecular Dynamics
votcaVersatile Object-oriented Toolkit for Coarse-graining Applications
wxmacmolpltChemical 3D graphics program with GAMESS input builder
xds-binSoftware for processing single-crystal X-ray monochromatic diffraction data
xyza2pipeCross conversion environment of NMR spectra


Packages: 54

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