Dear all,
I tried to search for a valid script that could be run through DS or Command line to process sd files in batch (add hydrogen, check valency etc). I see a script from a competitive product
http://www.chemcomp.com/journal/sdtools.htm
My interest is to handle very large sd files containing 40k structures or more per file.
Any pointers please?
I tried to search for a valid script that could be run through DS or Command line to process sd files in batch (add hydrogen, check valency etc). I see a script from a competitive product
http://www.chemcomp.com/journal/sdtools.htm
My interest is to handle very large sd files containing 40k structures or more per file.
Any pointers please?