create generalized option fuction

girke-lab / ChemmineR-git-svn-bridge

This is defunct, now replaced with https://github.com/girke-lab/ChemmineR

2 stars 6 forks source link

create generalized option fuction #14

Closed khoran closed 10 years ago

khoran commented 10 years ago

can now pass an "options" value to "convertFormat" functions. This allows any open babel option to be used. "regenerateCoords", "generate3DCoords", and "canonicalize" are all special cases of this functionality.