A lightweight python version of ZStruct to enable custom reaction coordinate generation.
Powerful new Smarts matching, conformation generation, and many other options via the openbabel/pybel interface.
Still in alpha testing phase. Anyone willing to try it out?
Note you need pybel and openbabel installed in python.
I think Josh and Paul have a version of python that has it installed.
@paulzim46 @mina-jafari @andvitek @HRMTHEkevincs @shaoyulu @joshkamm
@ericwalkUmich @michael-robo
A lightweight python version of ZStruct to enable custom reaction coordinate generation.
Powerful new Smarts matching, conformation generation, and many other options via the openbabel/pybel interface.
Still in alpha testing phase. Anyone willing to try it out?
Note you need pybel and openbabel installed in python.
I think Josh and Paul have a version of python that has it installed.
@paulzim46 @mina-jafari @andvitek @HRMTHEkevincs @shaoyulu @joshkamm
@ericwalkUmich @michael-robo