Happy New Year!
What a busy year! The big move this year was from UK to Germany. Céondo is now operated from Germany as Céondo GmbH and not anymore from London as Céondo Ltd. If you know about the administrative load of running a company in Germany, you know that it took me a bit of time to setup the company and effectively start the company.
A small example of the madness of running a company in Germany is that you need to inform the city that you are going to run a company and of course you pay to inform the city for the right to inform them. Then, once the company is running, you need to inform them again and of course pay again. In this case, you pay to change the name in the record of the city from "Céondo GmbH in Gründung" to "Céondo GmbH". The "in Gründung" means "in the course of incorporation".
Then, during the first 2 to 3 months of this registration, you have the feeling that everything week a new institution you never heard about is entitled to tax you according to an even more obscure law.
But at the end of the day (or 6 months), it works!
Cheméo at the Center
As you have seen on the back of my new business card, Cheméo will be at the hearth of Céondo. You may not be able to access it right now, but it is already available for intranet usage within your company. It can be installed on your servers running Linux or Windows. This is targeting relatively big companies as it makes sense only when you start to have 10,000+ molecules in your portfolio.
In January, the door will also be open for smaller companies with the ability to use Cheméo as SaaS offer. SaaS means Software as a Service, that is, you pay subscription fee and you use the software over the web.
For small to medium companies, you will be able to:
- search through a very comprehensive source of experimental data; Note that the search and downloading of the data will never be restricted by a paywall;
- find similar molecules to your new molecule;
- predict properties using well known group contribution models;
- generate the UNIFAC group description of new molecules;
- regress new group contribution parameters for a class of molecules and on the fly predict properties of new molecules of the same class;
- store your experimental properties (data stored within the EU).
And all that directly from your browser.
During the year, more options will come in the area of fluid phase equilibria.
Kind regards, Loïc
A Preview of Cheméo's Features
Here are some screenshots of the current features of Cheméo available for Intranet usage. The features available in the SaaS offer will vary a bit but not significantly.
Easily Search in the Database
Search by name, trade mark, chemical formula, InChI and InChI Key, property range and SMILES. It works even if the SMILES you provide is not a canonical SMILES. The system automatically recognize that you provided a SMILES string, build the molecule graph out of it, check the validity and generates a canonical SMILES to search the database.
Search with on the fly compound preview.
Error Correction and Suggestion in Search
Sometimes you search but misssspelling happens.
Suggestions to correct your search.
Data are Provided with the Known Incertainty
The database stores the incertainty.
Similar Compounds
For each compound get the similar ones.
On the Fly Similarity Search
You can also perform an the fly similarity search in the complete database. We wrote the matching engine in assembly language to get it to run really fast.
Very fast similarity search.
Graphical input may be easier than hand writing a SMILES string.
Export as PDF/Excel
Export as Excel.
The Excel export is a real Excel file, not a tab or comma separated file, this means no more errors when converting the number with "." or "," for the decimals. The Excel export even includes a 2D representation of the molecule.
Export as Pdf.
The PDF export is well suited if you need to print the data before going to the lab.
Manage your Working List of Compounds
Working list for logged users.
If you are logged in, you can manage your working list of compounds. This is very useful as we always tend to work with a short list of compounds of a given family.
You can display all the experimental values of a given properties for all the compounds in your working list. It is smart and will automatically detect outliers.
Outliers in the dataset are marked.
Regress Group Contribution Parameters for a Selection of Compounds
When you work on a very specific class of molecules, you could be interested in generating a group contribution model valid just for this class. This is really easy with Cheméo.
Quickly regress parameters with data from your working list.
Exclude outliers and save your model in few clicks.
Use Your New Model to Predict Properties on the Fly
Because you regressed the parameters, you have the covariance matrix and everything needed to also calculate the confidence interval on the predicted values.
It takes less than 5 minutes to generate a new model from a selection of experimental data and use it to predict the properties of a new molecule!
Predict properties for a new molecule with your model.
Contact Us
I am open to collaborate with you! Learn more about our services, send me an email with a short description of a problem you have or call me. Simply talking about your problems can help you solving them.
Loïc d'Anterroches
loic@ceondo.com
+49.209 386 19127 (Mon-Fri 9h-15h)