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Cheminformatics Databases and Web Sources

Posted in 未分类 by wanguan2000 on the 10月 23rd, 2009

Cheminformatics Databases and Web Sources

Category

Databases and Web Resources

Note
Web resources Cheminformatics resources, links
Molinspiration cheminformatics
Pseudo-Rotational Online Service and Interactive Tool (PROSIT) Pseudorotational analysis of nucleosides and nucleotides
NetSci
ChemWeb
Terminology Chemoinformatics Glossary

Databases

 Cambridge Structural Database System
ChemKey Search Database
Daylight Chemical Information Systems
JChem

Software-general

 Aimpac Analysis of electron density

BatchMan A batch manager

CACTVS A client/server system for the chemical information

Calaco A unit conversion tool

Chem2Pac A computational chemistry integrator

Chemical Thesaurus

CLiDE OCR of chemical structures

CLIFF A chemical file format converter

Ciara A reaction planning tool

The Linux for Chemistry cdrom project For Linux systems

MOE Molecular operating environment

MultiSimplex Experimental design and optimization

Open Babel File format conversions

PyQuante For writing quantum chemistry software

SENECA Computer Assisted Structure Elucidation (CASE) from NMR

Sprout De novo ligan design

Ab initio

ArgusLab
CASTEP
COLUMBUS
CRUNCH
Aces-II
Dalton
deMon
GAMESS
GAUSSIAN-98
HyperChem
The Massively Parallel Quantum Chemistry Program (MPQP)
Molcas
Molpro
Q-Chem
Spartan
x2dhf

Crystallography

 Computational Crystallography Toolbox

Crunch
Crystallography Source Code Museum

Density function

 ADF
FHImd

Kinetics

 Chemical Kinetics Simulator
CHEMKIN
Gepasi

Molecular modeling

 Chemistry 4-D Draw
ChemWindow
COSMOtherm / COSMO-RS
DomainFinder
Escher NG
Ghemical
FANTOM
HINT
HyperChem
INTERCHEM
MODELLER european miiror
Molecular Modelling Toolkit (MMTK)
Molecular Workbench
Multimode
PROSPECT
PyMOL
RASSE
TINKER
VEGA
XLOGP

Molecular visualization

 Atomsmith
Chime
ChemTK Lite Cheminformatics toolkit for chemical screening data
Eadfrith
gOpenMol
JCAMP-DX Conversion Program
JChemPaint
Jmol
JMV
Marvin
Mercury Crystal structure visualization
Mol2Mol
Molsee
Moviemol
PyMOL
ReView
Spartan
VMD
ViewMol3D
XMakemol
Rasmol
MolMol
Astex Viewer

Molecular dynamics

GROMACS
LAMMPS
SCARECROW
VASP

NMR

 ARIA

Crystallography & NMR System (CNS)
GAMMA
GIFA
MEXICO NMR Chemical Exchange Lineshape Calculation
NUTS
SwaN-MR

Organic synthesis

 Elaboration of Reactions for Organic Synthesis
Synchem
Syngen
Wodca

QSAR

 HASL (SGI version)
Molconn-Z

Semiempirical tools

 AMPAC 6.0

AMSOL

HyperChem

MOPAC 7

Surface tools

 MSMS

naccess

SURFNET

VEGA
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化工字典

Posted in 生物 by wanguan2000 on the 10月 16th, 2009

化工字典：
http://www.chemgogo.com/
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