MolDB5R
Please note that there is already a newer release: MolDB6
a free software package for creating a web-based, searchable molecular
structure database
Norbert Haider, University of Vienna, 2009-2010
norbert.haider@univie.ac.at
MolDB5R is a collection of fully functional PHP scripts for running a
structure database with search options for text, functional groups, and
structure/substructure/similarity. Included are also some Perl scripts
for database setup and data import
from an SD file. In addition to the features of the previous release
(MolDB5), MolDB5R offers support for reactions, including RDF data
import/export.
More detailed information is available in the documentation (see below) and in this publication:
Haider,
N., Functionality Pattern Matching as an Efficient Complementary
Structure/Reaction Search Tool: an Open-Source Approach. Molecules, 15, 5079-5092 (2010).
Download: http://merian.pch.univie.ac.at/pch/download/chemistry/moldb/moldb5r.tar.gz
For some information about the original ideas, please visit
http://merian.pch.univie.ac.at/~nhaider/cheminf/moldb.html
The previous versions, MolDB4 and MolDB5, are documented at
http://merian.pch.univie.ac.at/~nhaider/cheminf/moldb4.html and http://merian.pch.univie.ac.at/~nhaider/cheminf/moldb5doc.html
A demo MolDB5R database can be visited at http://synthon.pch.univie.ac.at/moldb5r/
Features
Since the release of the MolDB4 version of this package,
several features have been added which make MolDB5R more
user-friendly and more powerful. Features include:
- Structure+data import from SD files, export to SD files
- Reaction+data import from RD files, export to RD files
- Text search
- Browse functioanlity
- Functional group search
- Extended functional group search in reaction data collections
(creation or loss of groups)
- Structure/substructure/similarity search in structure data
collections
- Structure/substructure search in reaction data collections
- Support for multiple data collections within one MySQL database
- All search operations (text, functional groups, substructure) can
span multiple data collections
- Web-based administration tool for data collection management,
structure and data import/editing
- Support for Windows as operating system (experimental!) in
addition to Linux
Documentation
Features
Technical background
Installation
Using MolDB5R
Administration of MolDB5R
Appendix A (permissions and privileges)
Appendix B (configuration file settings)
Appendix C (performance tuning)
Example Links
Aurora Fine Chemicals
ChemMol
Bio-Vin
Drug-INSTAR
HDH Pharma
TMDU Chemical Biology Database
APIChem
Focus Synthesis
NH, 2009-02-19; last update: 2014-08-20