A collection of SMILES-related hyperlinks and information
This is an early version, still very much in development. If you know of software that uses SMILES or want to add to (or correct) information here, please e-mail such information to info@daylight.com with the topic "SMILES Home Page".
The official guide to the complete SMILES language. (Requires an HTML-3.0 browser.)
A one-page guide to SSMILES, an extremely simple subset of SMILES. This is pretty much all you need to know to to input normal organic structures in SMILES.
An interactive SMILES depiction utility.
csed is a sophisticated molecular editor published as part of the "cactvs" package by University of Erlangen. Available free (?) via the above cactvs link.
ChemDraw is the probably the most popular molecular editor for Macintosh; support for other platforms (Windows, Solaris, Irix) has been announced. Published by Cambridge Scientific Computing, Inc. (875 Massachusetts Ave., 6th Floor, Cambridge, MA, 02139 USA, voice 1-491-617-6862, fax 617-491-8208, email support@camsci.com). ChemDraw Plus and ChemDraw Pro talk SMILES, list for around US$600.
Published by CHI Software. ChemWriter is available for Macintosh and Windows. Price not known.
ID Business Solutions Limited activity data management and analysis program.
MicroSimulations' desktop molecular modeling for the experimental chemist. Converts a SMILES to a 3D Model.
An expert system for hydrophobicity (clogp3) and polarizability (cmr) prediction and rationalization. Published by BioByte, Inc. in Unix and Macintosh versions. Also available from Daylight CIS as a stand-alone program or program object for integration with other systems.
A fast and reliable rule-based SMILES-to-3D model generator. Written by Dr. Robert Pearlman, published by University of Texas at Austin, available from Tripos, Inc. for around US$20,000.
A fast and reliable rule-based SMILES-to-3D model generator published by University of Erlangen.
A Edusoft program which calculates hydropathic interations interaction maps suitable for 3D QSAR and also LogP estimates.
Edusoft's Molconn-Z is the standard program for generation of Molecular Connectivity, Shape, and Information Indices for Quantitative Structure Activity Relationship (QSAR) Analyses.
Object oriented comprehensive receptor ligand database created at Merck KGaA and GMD-IPSI.
Environmental Science Center Estimation Software database. Check out their Interactive LOGKOW demo
Daylight Chemical Information Systems, Inc.