The sci-chemistry category contains software that can be used in chemistral scientific environments.
aqua Program suite in this distribution calculates restraint violations
autodock A suite of automated docking tools
autodock_vina Program for drug discovery, molecular docking and virtual screening
avogadro2 Advanced molecule editor and visualizer 2
bodr The Blue Obelisk Data Repository listing element and isotope properties
cara-bin Analysis of NMR spectra and Computer Aided Resonance Assignment
chemex Program to fit chemical exchange induced shift and relaxation data
chemical-mime-data A collection of data files to add support for chemical MIME types
chemtool A GTK program for drawing organic molecules
clashlist Build lists of van der Waals clashes from an input PDB file
cluster Build lists of collections of interacting items
dssp The protein secondary structure standard
easychem Chemical structure drawing program - focused on presentation
elem periodic table of the elements
gelemental Periodic table viewer with detailed information on the chemical elements
gnome-chemistry-utils Programs and library containing GTK widgets and C++ classes related to chemistry
gperiodic Periodic table application for Linux
gromacs The ultimate molecular dynamics simulation package
GromacsWrapper Python framework for Gromacs
ksdssp An open source implementation of sci-chemistry/dssp
MDAnalysis A python library to analyze and manipulate molecular dynamics trajectories
mdtraj Read, write and analyze MD trajectories with only a few lines of Python code
modeller Homology or comparative modeling of protein three-dimensional structures
molden Display molecular density from GAMESS-UK, GAMESS-US, GAUSSIAN and Mopac/Ampac
moldy Molecular dynamics simulations platform
molequeue Abstract, manage and coordinate execution of tasks
molmol Publication-quality molecular visualization package
molsketch A drawing tool for 2D molecular structures
mopac7 Autotooled, updated version of a powerful, fast semi-empirical package
mpqc The Massively Parallel Quantum Chemistry Program
msms-bin MSMS very efficiently computes triangulations of Solvent Excluded Surfaces
mustang MUltiple STructural AligNment AlGorithm
namd A powerful and highly parallelized molecular dynamics code
nmrglue A module for working with NMR data in Python
openbabel Interconverts file formats used in molecular modeling
ParmEd Parameter and topology file editor and molecular mechanical simulator engine
pdbcat Manipulate and process PDB files using tools such as Perl, awk, etc
pdbcns Convert atom names for amino acids/nucleic acid bases between PDB and CNS format
pdbmat Calculate Tirion's model from pdb structures
probe Evaluates atomic packing within or between molecules
procheck Checks the stereochemical quality of a protein structure
propka pKa-value prediction of ionizable groups in protein and protein-ligand complexes
psi Suite for ab initio quantum chemistry computing various molecular properties
pymol A Python-extensible molecular graphics system
raster3d Generation high quality raster images of proteins or other molecules
suitename The ROC RNA Ontology nomenclature and conformer-list development
surf Solvent accesible Surface calculator
theseus Maximum likelihood superpositioning and analysis of macromolecular structures
threeV 3V: Voss Volume Voxelator
tinker Molecular modeling package that includes force fields, such as AMBER and CHARMM
tm-align Quick & Accurate Structural Alignment
vmd Visual Molecular Dynamics
votca Versatile Object-oriented Toolkit for Coarse-graining Applications
wxmacmolplt Chemical 3D graphics program with GAMESS input builder
xds-bin Software for processing single-crystal X-ray monochromatic diffraction data
xyza2pipe Cross conversion environment of NMR spectra


Packages: 56

Filter by Category