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The Cheminformatics Portal - Databases, Web Sources, and Books




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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