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AKos GmbH and Biochemfusion developed a inhouse chemical database system based on RDKit and PostgreSQL. This is a multiuser system.

  1. Are you unable to grow your ISIS/Base system because you have reached the size limit?

  2. Are you unable to share your data with a true multi user chemical information system?

  3. Are you unable to export directly to Excel?

  4. Are you unable to improve the quality of your data, like correcting structures, names, and CAS Registry Numbers automatically?

  5. Are you looking for a full chemical information system that can run on both on a server or on your local computer?

As a supplier of chemicals you might have experienced the following issues:             

  • You are unable to get quickly a list of potential suppliers for a chemical.

  • You want build your own web shop with the ability to search your compounds by substructure and similarity.

  • You want to know the prices for your compounds from other suppliers.

We offer a database system based on PostgreSQL and RDkit that works under Linux, and works very well in a virtual machine under Windows. The client can be installed on Linux or Windows.  

We offer as a standard interface to other systems the registration of SDFiles. We support ChemDraw and ISIS/Draw. The supported virtual machines are VMWare and HyperV. 


As example how a supplier's webpage could be enhanced with a structure search, please open https://www.akoscheminformatics.de/chemrps/chemrps.htm


Please ask for a quote, send an email to akos--(at)--


The standard import functionality and the standard data dictionary might not be what you want. We offer services to adjust the system to your needs. We have a lot of experience cleaning your data before we register them into the system: 

Structure checker: This application checks the correct valence, weeds out wrong structures enhan

Standardizes structures, for instance converts 5 valence nitrogen in 3 valence nitrogen (e.g. uncharged nitro groups gets converted in charged nitro groups)

Name checker: This application is able to correct errors in names, i.e. if words are spelled wrong like immidazole instead of imidazole. Such a correction cannot be 100%, but it finds many errors.  

CAS number checker: This application checks if the CAS Registry Number is a valid CAS number. It finds incorrect assigned CAS numbers. Often the CAS number given is in reality for a salt and not for the parent. We only have access to CAS numbers that are in the public domain, but this are already quite a lot.

Data enrichment: This application can add

  • Synonyms

  • CAS Registry Numbers

  • IUAPAC names

  • PASS parameters (predicted biological activities)

  • …and more to a record

For certain customers we have applications that provide data directly:

Names of potential suppliers for a certain compound. You would like to give some identifier like synonym, CAS Number, AKos Number, IUPAC name, etc. and get quickly a list of suppliers.

Get quickly the prices for compounds from other suppliers.

Biochemfusion has a long experience on building systems for peptides. The system can be extended to handle peptides sequences with structure modifications.

Would you be interested in services, and/or would you be interested in having your full chemical information system. 

Please send an email to:



AKos ChemInformatics
+49 7627 970068
+49 7627 970067
Please have a look at our Consulting offer. We are a small group of Ph.D.s in chemistry, that have a solid background of programming and chemoinformatics technology. We also can access a larger group of programmers in Hungary if the need is required for a larger project.

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