MolDB6

a free software package for creating a web-based, searchable molecular structure/reaction database

Norbert Haider, University of Vienna, 2014
norbert.haider@univie.ac.at

These instructions explain how to set up MolDB6 as a web-based, fully searchable molecular structure database. Structures and data can be added via a web interface or by import from an MDL SD file (at the server command-line). This import option is shown by an example (see below), using the SD files which are freely available from the PubChem FTP site at ftp://ftp.ncbi.nlm.nih.gov/pubchem/Compound/CURRENT-Full/SDF/. Analogously, reactions and data can be imported from an MDL RD file.

For some information about the original ideas, please visit
http://merian.pch.univie.ac.at/~nhaider/cheminf/moldb.html

The previous version, MolDB5R, is documented at
http://merian.pch.univie.ac.at/~nhaider/cheminf/moldb5rdoc.html

MolDB6 is a collection of fully functional PHP scripts for running a structure/reaction database with search options for text, functional groups, and structure/substructure. Included are also some Perl scripts for database setup and data import/export from/to an SD or RD file.

Download: http://merian.pch.univie.ac.at/pch/download/chemistry/moldb/moldb6.tar.gz



Features

New features in MolDB6 as compared to MolDB5R:

Documentation

Features
Technical background
Installation
Using MolDB6
Administration of MolDB6
Appendix A (permissions and privileges)
Appendix B (configuration file settings)
Appendix C (performance tuning)



NH, 2014-08-20; last update: 2014-08-20