Gentoo Project

Chemistry Project

dev-scheme

• dev-scheme/goosh

  Small process-control library for Guile

sci-chemistry

• sci-chemistry/aqua

  Program suite in this distribution calculates restraint violations
• 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/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/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/easychem

  Chemical structure drawing program - focused on presentation
• sci-chemistry/elem

  periodic table of the elements
• sci-chemistry/gelemental

  Periodic table viewer with detailed information on the chemical elements
• sci-chemistry/gperiodic

  Periodic table application for Linux
• sci-chemistry/gromacs

  The ultimate molecular dynamics simulation package
• sci-chemistry/GromacsWrapper

  Python framework for Gromacs
• sci-chemistry/ksdssp

  An open source implementation of sci-chemistry/dssp
• 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/molmol

  Publication-quality molecular visualization package
• 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/openbabel

  Interconverts file formats used in molecular modeling
• sci-chemistry/ParmEd

  Parameter and topology file editor and molecular mechanical simulator engine
• 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/probe

  Evaluates atomic packing within or between molecules
• sci-chemistry/procheck

  Checks the stereochemical quality of a protein structure
• 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/raster3d

  Generation high quality raster images of proteins or other molecules
• 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/vmd

  Visual Molecular Dynamics
• sci-chemistry/votca

  Versatile Object-oriented Toolkit for Coarse-graining Applications
• 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/xyza2pipe

  Cross conversion environment of NMR spectra

sci-libs

• sci-libs/avogadrolibs

  Advanced molecule editor and visualizer 2 - libraries
• sci-libs/cifparse-obj

  Provides an object-oriented application interface to information in mmCIF format
• sci-libs/clashscore-db

  Clashscore-db for clashlist
• sci-libs/fetk

  The Finite Element ToolKit - Meta package
• sci-libs/inchi

  Program and library for generating standard and non-standard InChI and InChIKeys
• sci-libs/libghemical

  Chemical quantum mechanics and molecular mechanics
• sci-libs/numkit

  Numerical first aid kit (with numpy/scipy)
• sci-libs/spglib

  Spglib is a C library for finding and handling crystal symmetries

sci-mathematics

• sci-mathematics/diagrtb

  Calculation of some eigenvectors of a large real, symmetrical, matrix

x11-libs

• x11-libs/liboglappth

  Libary for OpenGL applications with easy-to-code scene setup and selection