Hi, I am using Instant JChem, and find it a good tool in chemoInformatics.
I intend to search a compound in the database by structural similarity , and this compound is stored in mol2 format. Can I run a simle command line to complete this task with Instant JChem other than using it in GUI?
Thanks a lot !
This is not currently possible, but it is probably possible to add this as a future feature.
What would be the output you would be wanting? Instant JChem to open and display the rusults of your search? Or a file of output structures (in which case you might be better off using the jchem command line programs).