Objectives | Team |
---|---|
Main objective: Describe the main objective of this research (sub)project | Project owner: Chaya Stern (Deactivated) Joshua Horton |
Objectives for 2020: Describe the main goals of this research project for 2020 (or the next OFF release) | Team members: David MobleyLee-Ping Wang Daniel Smith (Deactivated) Trevor Gokey Jessica Maat (Deactivated) Hyesu Jang |
Scientific Questions |
---|
|
Describe what infrastructure is required for this project. Link to the relevant infrastructure page. Tag relevant team members if needed.
QCArchive, torsiondrive, geomeTRIC, Fragmenter, ChemPer, OpenEye, RDKit, AmberTools (WBO?)
What datasets are generated or needed for this project? Link to relevant Confluence, Google drive, Github or Zenodo pages. Tag relevant team members if needed.
QCArchive / Molecule selection