Separating Molecules based on their structure

User 40d8736d47

25-01-2008 14:35:14

I am currently working on separating molecules based on their structure and properties (ie. primary amines, secondary amines, carboxylic acids, etc.) The library of molecules that I am working with is quite large. Is there any way that I could separate the molecules using the reactor program so that I don't have to manually do this? I have a macintosh computer and use Reactor 5.0.0.


Thank you,





Courtney

ChemAxon d76e6e95eb

25-01-2008 14:52:36

A well designed reaction selects its reactants (scheme + rules), no preliminary reagent selection is required.





If you would like to separate compounds containing certain functional groups, I propose to use the jcsearch command line tool or the Instant JChem application.


Formulating functional group queries is not always as easy as the very simple example below for collecting acidhalides to a new file:





Code:
jcsearch reagents.sdf -q 'C(=O)Cl' -o acidhalides.smiles






(ChemAxon tools run well on Java enabled operating systems like OS X)