search

openforcefield / openff-qcsubmit

Automated tools for submitting molecules to QCFractal
https://openff-qcsubmit.readthedocs.io/en/latest/index.html
MIT License
26 stars 4 forks source link

Implicit CMILES #166

Open jthorton opened 3 years ago

jthorton commented 3 years ago

QCSubmit is producing implicit hydrogen CMILES which then fail reconstruction as every atom is not tagged. This should be caught or fixed if possible at the time of generation. There are examples of this in the industry benchmark set on qcarchive.