Категория sci-chemistry
acpype
AnteChamber PYthon Parser interfacEambertools
A suite for carrying out complete molecular mechanics investigationsapbs
Software for evaluating the electrostatic properties of nanoscale biomolecular systemsaqua
Program suite in this distribution calculates restraint violationsaria
Automated NOE assignment and NMR structure calculationarp-warp-bin
Software for improvement and interpretation of crystallographic electron density mapsautodock
A suite of automated docking toolsautodock_vina
Program for drug discovery, molecular docking and virtual screeningavogadro
Advanced molecular editor that uses Qt4 and OpenGLazara
A suite of programmes to process and view NMR datababel
Interconvert file formats used in molecular modelingbalbes
Automated molecular replacement (MR) pipelineball
Biochemical Algorithms Librarybkchem
Chemical drawing programbodr
The Blue Obelisk Data Repository listing element and isotope properties.burrow-owl
Visualize multidimensional nuclear magnetic resonance (NMR) spectracara-bin
Analysis of NMR spectra and Computer Aided Resonance Assignmentccp4
Protein X-ray crystallography toolkit -- meta packageccp4-apps
Protein X-ray crystallography toolkitccp4i
Protein X-ray crystallography toolkit -- graphical interfaceccpn
The Collaborative Computing Project for NMRchemical-mime-data
A collection of data files to add support for chemical MIME types.chemtool
GTK program for drawing organic moleculesclashlist
Build lists of van der Waals clashes from an input PDB filecluster
Build lists of collections of interacting itemscns
Crystallography and NMR Systemcoot
Crystallographic Object-Oriented Toolkit for model building, completion and validationcyana
Combined assignment and dynamics algorithm for NMR applicationsdssp
The protein secondary structure standardeasychem
Chemical structure drawing program - focused on presentationeden
A crystallographic real-space electron-density refinement and optimization programelem
periodic table of the elementsgabedit
GUI for computational chemistry packagesgamess
A powerful quantum chemistry packagegamessq
Simple job manager for GAMESS-USgelemental
a periodic table viewer that provides detailed information on the chemical elements.ghemical
Chemical quantum mechanics and molecular mechanicsgopenmol
Tool for the visualization and analysis of molecular structuresgperiodic
Periodic table application for Linuxgromacs
The ultimate molecular dynamics simulation packagegsim
Programm for visualisation and processing of experimental and simulated NMR spectragtk-gamess
GUI for GAMESS, a General Atomic and Molecular Electronic Structure Systemhollow
Production of surface images of proteinsicm-browser
MolSoft LCC ICM Browserimosflm
A new GUI for the Mosflm crystallographic data processing tooljmol
Java molecular viever for 3-D chemical structuresksdssp
ksdssp is an open source implementation of dsspmakecif
PDB --> CIF convertormars
Robust automatic backbone assignment of proteinsmassxpert
A software suite to predict/analyze mass spectrometric data on (bio)polymers.mead
Macroscopic Electrostatics with Atomic Detailmm-align
Protein Complex Structural Alignmentmmtk
The Molecular Modelling Toolkitmolden
Display molecular density from GAMESS-UK, GAMESS-US, GAUSSIAN and Mopac/Ampac.moldy
Molecular dynamics simulations platformmolmol
Publication-quality molecular visualization packagemolrep
molecular replacement programmolscript
Display molecular 3D structures, such as proteins, in both schematic and detailed representationsmolsketch
A drawing tool for 2D molecular structuresmopac7
Autotooled, updated version of a powerful, fast semi-empirical packagemosflm
A program for integrating single crystal diffraction data from area detectorsmpqc
The Massively Parallel Quantum Chemistry Programmrbump
An automated scheme for Molecular Replacementmsms-bin
MSMS allows to compute very efficiently triangulations of Solvent Excluded Surfacesmustang
MUltiple STructural AligNment AlGorithmnamd
A powerful and highly parallelized molecular dynamics codeoasis
A direct-method program for SAD/SIR phasingopenbabel
Interconverts file formats used in molecular modelingopenbabel-perl
Perl bindings for OpenBabelopenbabel-python
Python bindings for OpenBabel (including Pybel)ortep3
Thermal ellipsoid plot program for crystal structure illustrationsp3d
Python module for structural bioinformaticspdb-extract
Tools for extracting mmCIF data from structure determination applicationspdb-tools
Tools for manipulating and doing calculations on wwPDB macromolecule structure filespdb2pqr
An automated pipeline for performing Poisson-Boltzmann electrostatics calculationspdbcns
Convert atom names for common amino acids and nucleic acid bases from PDB format to CNS or backpdbmat
Calculate Tirion's model from pdb structuresphaser
A program for phasing macromolecular crystal structuresplaton
Versatile, SHELX-97 compatible, multipurpose crystallographic toolpointless
Scores crystallographic Laue and space groupspovscript+
Modified molscript that uses POV-Ray, does thermal ellipsoids, and moreprekin
Prepares molecular kinemages (input files for Mage & KiNG) from PDB-format coordinate filesprobe
Evaluates atomic packing within or between moleculesprocheck
Checks the stereochemical quality of a protein structureprodecomp
Decomposition-based analysis of NMR projectionspsi
Suite of ab initio quantum chemistry programs to compute various molecular propertiesPyMca
X-ray Fluorescence Toolkitpymol
A Python-extensible molecular graphics systempymol-apbs-plugin
APBS plugin for pymolpymol-plugins-bni-tools
Gives Pymol additional functionalities and presets to the PyMOL GUIpymol-plugins-caver
Calculation of pathways from buried cavities to outside solvent in protein structurespymol-plugins-dssp
DSSP Plugin for PyMOLpymol-plugins-emovie
eMovie is a plug-in tool for the molecular visualization program PyMOLpymol-plugins-msms
GUI for MSMS and displaying its results in PyMOLpymol-plugins-promol
Fast and accurate regognition of active sitespymol-plugins-psico
Pymol ScrIpt COllectionrasmol
Molecular Graphics Visualisation Toolraster3d
Generation high quality raster images of proteins or other moleculesreduce
Adds hydrogens to a Protein Data Bank (PDB) molecule structure filerefmac
Macromolecular crystallographic refinement programscala
Scale together multiple observations of reflectionssfcheck
Program for assessing the agreement between the atomic model and X-ray data or EM mapshelx
Programs for crystal structure determination from single-crystal diffraction datasolve-resolve-bin
Automated crystallographic structure solution for MIR, SAD, and MADsparky
Graphical NMR assignment and integration program for proteins, nucleic acids, and other polymerssuitename
The ROC RNA Ontology Consortium consensus RNA backbone nomenclature and conformer-list developmentsurf
Solvent accesible Surface calculatortalos+
A Hybrid method for predicting protein backbone torsion angles from NMR CStheseus
maximum likelihood superpositioning and analysis of macromolecular structuresthreeV
3V: Voss Volume Voxelatortinker
Molecular modeling package that includes force fields, such as AMBER and CHARMMtm-align
Quick & Accurate Structural Alignmentviewmol
Open-source graphical front end for computational chemistry programsvmd
Visual Molecular Dynamicsvotca-csg
Votca coarse-graining enginevotca-csgapps
Extra applications for votca-csgwebmo
Web-based interface to computational chemistry packageswxmacmolplt
Chemical 3D graphics program with GAMESS input builderxds-bin
X-ray Detector Software for processing single-crystal monochromatic diffraction data.xdsi
A crude interface for running the XDSxia2
An automated data reduction system for crystallographyxyza2pipe
Cross conversion environment of NMR spectra