sci-chemistry packages

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

sci-chemistry / GromacsWrapper : Python framework for Gromacs

sci-chemistry / MDAnalysis : A python library to analyze and manipulate molecular dynamics trajectories

sci-chemistry / ParmEd : Parameter/topology editor and molecular simulator

sci-chemistry / apbs : Evaluation of electrostatic properties of nanoscale biomolecular systems

sci-chemistry / aqua : Program suite in this distribution calculates restraint violations

sci-chemistry / aria : Automated NOE assignment and NMR structure calculation

sci-chemistry / autodock : A suite of automated docking tools

sci-chemistry / autodock_vina : Program for drug discovery, molecular docking and virtual screening

sci-chemistry / avogadro2 : Advanced molecule editor and visualizer 2

sci-chemistry / azara : A suite of programmes to process and view NMR data

sci-chemistry / bkchem : Chemical drawing program

sci-chemistry / bodr : The Blue Obelisk Data Repository listing element and isotope properties

sci-chemistry / cara-bin : Analysis of NMR spectra and Computer Aided Resonance Assignment

sci-chemistry / ccpn : The Collaborative Computing Project for NMR

sci-chemistry / chemex : Program to fit chemical exchange induced shift and relaxation data

sci-chemistry / chemical-mime-data : A collection of data files to add support for chemical MIME types

sci-chemistry / chemtool : A GTK program for drawing organic molecules

sci-chemistry / clashlist : Build lists of van der Waals clashes from an input PDB file

sci-chemistry / cluster : Build lists of collections of interacting items

sci-chemistry / cns : Crystallography and NMR System

sci-chemistry / dssp : The protein secondary structure standard

sci-chemistry / easychem : Chemical structure drawing program - focused on presentation

sci-chemistry / eden : A crystallographic real-space electron-density refinement & optimization program

sci-chemistry / elem : periodic table of the elements

sci-chemistry / freeon : An experimental suite of programs for linear scaling quantum chemistry

sci-chemistry / gabedit : GUI for computational chemistry packages

sci-chemistry / gelemental : Periodic table viewer with detailed information on the chemical elements

sci-chemistry / ghemical : Chemical quantum mechanics and molecular mechanics

sci-chemistry / gmxapi : Gromacs API bindings

sci-chemistry / gperiodic : Periodic table application for Linux

sci-chemistry / gromacs : The ultimate molecular dynamics simulation package

sci-chemistry / hollow : Production of surface images of proteins

sci-chemistry / ksdssp : An open source implementation of sci-chemistry/dssp

sci-chemistry / mars : Robust automatic backbone assignment of proteins

sci-chemistry / mdtraj : Read, write and analyze MD trajectories with only a few lines of Python code

sci-chemistry / mm-align : Protein Complex Structural Alignment

sci-chemistry / modeller : Homology or comparative modeling of protein three-dimensional structures

sci-chemistry / molden : Display molecular density from GAMESS-UK, GAMESS-US, GAUSSIAN and Mopac/Ampac

sci-chemistry / moldy : Molecular dynamics simulations platform

sci-chemistry / molequeue : Abstract, manage and coordinate execution of tasks

sci-chemistry / molmol : Publication-quality molecular visualization package

sci-chemistry / molscript : Display 3D molecules (e.g., proteins) in schematic and detailed representations

sci-chemistry / molsketch : A drawing tool for 2D molecular structures

sci-chemistry / mopac7 : Autotooled, updated version of a powerful, fast semi-empirical package

sci-chemistry / mpqc : The Massively Parallel Quantum Chemistry Program

sci-chemistry / msms-bin : MSMS very efficiently computes triangulations of Solvent Excluded Surfaces

sci-chemistry / mustang : MUltiple STructural AligNment AlGorithm

sci-chemistry / namd : A powerful and highly parallelized molecular dynamics code

sci-chemistry / nmrdepaker : Program to perform NMR spectra 'De-Pake-ing' and moment calculation

sci-chemistry / nmrglue : A module for working with NMR data in Python

sci-chemistry / numbat : new user-friendly method built for automatic dX-tensor determination

sci-chemistry / openbabel : Interconverts file formats used in molecular modeling

sci-chemistry / openbabel-perl : Perl bindings for OpenBabel

sci-chemistry / openbabel-python : Python bindings for OpenBabel (including Pybel)

sci-chemistry / ortep3 : Thermal ellipsoid plot program for crystal structure illustrations

sci-chemistry / p3d : Python module for structural bioinformatics

sci-chemistry / parassign : Assign protein nuclei solely on the basis of pseudocontact shifts (PCS)

sci-chemistry / pdb-tools : Tools for manipulating and calculations on wwPDB macromolecule structure files

sci-chemistry / pdb2pqr : Automated pipeline for performing Poisson-Boltzmann electrostatics calculations

sci-chemistry / pdbcat : Manipulate and process PDB files using tools such as Perl, awk, etc

sci-chemistry / pdbcns : Convert atom names for amino acids/nucleic acid bases between PDB and CNS format

sci-chemistry / pdbmat : Calculate Tirion's model from pdb structures

sci-chemistry / povscript+ : Modified molscript that uses POV-Ray, does thermal ellipsoids, and more

sci-chemistry / prekin : Prepares molecular kinemages from PDB-format coordinate files

sci-chemistry / probe : Evaluates atomic packing within or between molecules

sci-chemistry / procheck : Checks the stereochemical quality of a protein structure

sci-chemistry / prodecomp : Decomposition-based analysis of NMR projections

sci-chemistry / propka : pKa-value prediction of ionizable groups in protein and protein-ligand complexes

sci-chemistry / psi : Suite for ab initio quantum chemistry computing various molecular properties

sci-chemistry / pymol : A Python-extensible molecular graphics system

sci-chemistry / pymol-plugins-bni-tools : Gives Pymol additional functionalities and presets to the PyMOL GUI

sci-chemistry / pymol-plugins-caver : Calculation of pathways of proteins from buried cavities to outside solvent

sci-chemistry / pymol-plugins-dssp : DSSP Plugin for PyMOL

sci-chemistry / pymol-plugins-emovie : PyMOL plugin for convinient movie creation

sci-chemistry / pymol-plugins-msms : GUI for MSMS and displaying its results in PyMOL

sci-chemistry / pymol-plugins-promol : Fast and accurate regognition of active sites

sci-chemistry / pymol-plugins-psico : Pymol ScrIpt COllection

sci-chemistry / rasmol : Molecular Graphics Visualisation Tool

sci-chemistry / raster3d : Generation high quality raster images of proteins or other molecules

sci-chemistry / relax : Molecular dynamics by NMR data analysis

sci-chemistry / shelx : Crystal structure determination from single-crystal diffraction data

sci-chemistry / sparky : Graphical NMR assignment and integration program for large polymers

sci-chemistry / suitename : The ROC RNA Ontology nomenclature and conformer-list development

sci-chemistry / surf : Solvent accesible Surface calculator

sci-chemistry / theseus : Maximum likelihood superpositioning and analysis of macromolecular structures

sci-chemistry / threeV : 3V: Voss Volume Voxelator

sci-chemistry / tinker : Molecular modeling package that includes force fields, such as AMBER and CHARMM

sci-chemistry / tm-align : Quick & Accurate Structural Alignment

sci-chemistry / viewmol : Open-source graphical front end for computational chemistry programs

sci-chemistry / vmd : Visual Molecular Dynamics

sci-chemistry / votca-csg : Votca coarse-graining engine

sci-chemistry / votca-csgapps : Extra applications for votca-csg

sci-chemistry / votca-ctp : Votca charge transport module

sci-chemistry / votca-xtp : Votca excitation and charge properties module

sci-chemistry / wxmacmolplt : Chemical 3D graphics program with GAMESS input builder

sci-chemistry / xds-bin : Software for processing single-crystal X-ray monochromatic diffraction data

sci-chemistry / xdsstat-bin : Prints various statistics (that are not available from XDS itself)

sci-chemistry / xyza2pipe : Cross conversion environment of NMR spectra