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PCC allows
to search and view chemical structures and
associated scientific data.
PCC
supports structure based searches including
exact match, substructure searches and
similarity searches.
PCC
allows to
perform combined structure based searches and
text or numerical searches.
PCC
is a generic application that allows , without
extensions, to access corporate data.
PCC
is targeted for handling small to medium sized
compound datasets (up to 5'000 compounds).
PCC
is targeted to be used by either a personal
scientist, a workgroup or a small company.
NEW: PCC
v1.1
(released 22/03/2007)
Major new
features:
- Out
of the box loading of MDL SDFiles
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Validated query input
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SMILES support for molstructure queries
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Import/Export of PCC lists
-
enhanced help
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Supported data sources
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Delimited text file
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Excel
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Access
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MySQL
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Oracle
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SQL Server
Chemical structures are stored in datasource
using MDL molfile format.
PCC supports storage of chemical structures
and scientific data in different data
sources (e.g. molstructures stored in Excel
and associated scientific data stored in
Oracle or MySQL).
PCC supports access to both local and server
(remote) RDBMS databases.
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Contact Information
Dr. Alexander
Kos
akos@akosgmbh.eu
AKos Consulting
& Solutions GmbH
Austr. 26
D-79585 Steinen
tel. +49 7627 970068
Fax +49 7627 970067
FaxToMail +49 1805 7447438318
www.akosgmbh.eu
Dr. Hans-Jürgen
Himmler
contact@hjhimmler.de
www.openchemsoft.eu
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Open Source Software for integrating chemical structures and scientific data.
PCC version 1.0 is FREE software that is licensed according to the
GPL license 2 or later. You can redistribute and/or modify PCC under
the terms of the GNU General Public License as published by the Free
Software Foundation either version 2 of this license, or any later
version.
We
are using the Chemistry Development Kit (CDK). This is a library for
bio – and chemoinformatics and computational chemistry. The CDK
project is hosted at SourceForge.net. The CDK originated in the lab
of Christoph Steinbeck, see
almost.cubic.uni-koeln.de/cdk/.
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Services and Support
We
provide services to configure PCC to access your corporate data and to
customize PCC for your needs. These services are charged. Normally, we can
do this remote with one day consulting costing 850 Euro.
We
also offer support for PCC. Supported PCC users get help and
access to PCC bug fixes and enhancements. PCC support is charged.
We
also offer maintenance and consulting services for your corporate
chemoinformatic systems. Small pharma and biotech companies can use our
services to save man power and to draw on our 20 year experience
providing chemical information systems to the chemical and
pharmaceutical industry.
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Hardware and Software requirements
IBM PC or 100% IBM
PC-compatible computer. We recommend 256MB RAM.
PCC is only tested on x86 computers.
Supported operating systems:
The Microsoft .NET Framework 2.0 supports the following operating
systems: Windows 2000 SP3, Windows 98, Windows 98 2nd Edition,
Windows ME, Windows Server 2003, Windows XP SP2.
PCC is tested under Windows XP SP2. The PCC installation
procedure requires 36 MB free hard disk space. Hard disk space
required for the .NET 2.0 Framework: 280 MB (x86),
610 MB (x64). |
Quick Start
After you have installed PCC,
the Visualizer and if required the .Net 2.0 libraries, start PCC.
Select first the data source, this is in Excel, click continue and
open the demo Excel file.
FILE
SELECT DATA SOURCE
CONTINUE
We offer to use several
schemes, in this case there is only one, select the NCI. We use a
demo data set of the National Cancer Institute (NCI).
OK
As next step you need to
select the source for the structures. In our case the structures are
in the same Excel sheet. Click continue, open the demo Excel file.
Again, the structures could be in different sheets, we offer one,
chose NCI.
CONTINUE
OK
Select a form, start with
the nci_demo_mixed.frm:
FORM
OPEN
For a substructure search
you need to create an index:
SEARCH
CREATE MOLSTRUCTURE IN-MEMORY DATABASE
If you are using ISIS/Draw
make sure you have activated in the setting the options to write to
the clipboard.
Options
Settings
General
select copy Mol/Rxnfile to clipboard
Copy a structure (i.e.
benzene) (CTRL-C) and past it into the structure field (CTRL-V) or
right click and start the search
SEARCH
SEARCH |
Poster
presentationFree
chemical structure search in MDL SDFiles using the open source
Personal Chemistry Client (PCC)
Hans-Jürgen
Himmler and Alexander Kos
AKos Consulting & Solutions
Deutschland GmbH (AKos GmbH), Austr. 26, D-79585 Steinen,
Germany
corresponding author email
from 3rd German Conference on
Chemoinformatics
Goslar, Germany. 11-13 November 2007
Chemistry Central Journal
2008, 2(Suppl 1):P43doi:10.1186/1752-153X-2-S1-P43
The electronic version of this
abstract is the complete one and can be found online at:
http://www.journal.chemistrycentral.com/content/2/S1/P43
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