FILEMAKER PRO FOR MAC REVIEWS HOW TO
FILEMAKER PRO FOR MAC REVIEWS SOFTWARE

To do this we first create a container field that will store the 2D image of the molecular structure. Whilst a SMILES string is a compact and efficient way to store chemical structures in a database most chemists would prefer to see 2D representations of the structures. You can now modify the layout to show a couple of fields Now click OK, and from the FileMaker File menu select Import Records>File and navigate to the SMILES file and import as shown below

We now need to create two fields in the database, SMILES string (as a text field) and Recid (as a number). This file has UNIX line endings and it is important to ensure this is the case as shown below (Viewed using BBEdit) as several of the OpenBabel command line tools cause errors when handling Mac line endings.įirst open FileMaker and from the File menu select 'New Database', select the 'Create a new empty file' radio button and call it Reagents.fmp12 and save it. This file has UNIX line endings and it is Ic1ccccc1 1 Creating the Databaseįirst we need some structures, Ive provided a file containing around 13,000 reagents in SMILES format (you will need to unzip), the file contains the SMILES string and a numeric identifier. We will use Openbabel to actually run a search on an external file pass the results to FileMaker which will display the selected results. To check OpenBabel is working type this in a Terminal window: obabel -:'C1=CC=CC=C1F' -ocan

FILEMAKER PRO FOR MAC REVIEWS HOW TO

There are more details on how to install cheminformatics tools on a Mac here. To install a range of cheminformatics packages we can use a custom “tap” created by Matt brew tap mcs07/cheminformatics The best way to install Openbabel is to use Home-brew. It's an open, collaborative project allowing anyone to search, convert, analyze, or store data from molecular modeling, chemistry, solid-state materials, biochemistry, or related areas. Open Babel: The Open Source Chemistry Toolbox: Open Babel is a chemical toolbox designed to speak the many languages of chemical data. Fortunately FileMaker Pro comes with an easy to use scripting interface and we can create scripts that run command line applications like Openbabel.

Unfortunately whilst it is easy to use it does not support chemical structure based searching. In contrast FileMaker Pro is a popular desktop database with an easy to use interface (there are also server and mobile versions). Fine for large corporations but not suitable for a single chemist or small group. Whilst there are a number of commercial databases they tend to be rather expensive and often require a knowledge of SQL or dedicated IT support.

FILEMAKER PRO FOR MAC REVIEWS SOFTWARE

Adding substructure searching to a FileMaker Pro DatabaseĪnyone who has had to store or search a collection of chemical structures rapidly realises that they need a software tool with a little chemical intelligence.

Filemaker pro for mac reviews