MolVS icon indicating copy to clipboard operation
MolVS copied to clipboard

Published 20 hours ago • verified publisher icon mcs07

Is there salt removal implemented in there?

Open UnixJunkie opened this issue 7 years ago • 3 comments

Or is there an option to trigger it? Thanks, F.

UnixJunkie avatar Jan 25 '18 05:01 UnixJunkie

It is in there: https://github.com/flatkinson/standardiser

UnixJunkie avatar Jan 25 '18 05:01 UnixJunkie

would be nice if the two projects join force, so that the community has access to a killer tool

UnixJunkie avatar Jan 25 '18 05:01 UnixJunkie

This should be possible with the FragmentRemover class, possibly combined with the Uncharger. There is a configurable list of SMARTS patterns for what is removed.

mcs07 avatar Feb 08 '18 10:02 mcs07