generatemd usage

User 1ea5d9509c

03-04-2009 15:17:18

When I used generatemd to generate fingerprints, sometime there maybe one molecule's SMILE cannot be converted and then the program stopped.  I was wondering if there is way to ignore this error and let the program do the rest molecules.

ChemAxon efa1591b5a

06-04-2009 09:01:27

Hi, you're right: that option is missing. I admit it'd be rather useful. We will implement it. In the meantime you may try to use Standardizer to filter out improper input structures.