Generate a given properties for each molecule in an .sdf

As a basic user of Chemaxon, I would like to open an .sdf file and calculate for a parameter (like Charge at pH=6) for all the molecules of the sdf file at the same time and have the result in a text file or as a field. How can I easily proceed (without programation) on a PC.





Thank you





RebeccaDP

You can do this with the cxcalc command line tool. Examples:





Output in text file:

Code:

cxcalc -o charges.txt charge -H 6 mols.sdf

Output in SDF field "CHARGES":

Code:

cxcalc -S -t CHARGES -o mols2.sdf charge -H 6 mols.sdf

For more information on the usage of the cxcalc script, refer to:


http://www.chemaxon.com/forum/ftopic271.html