π·ββοΈπ§π§π§π· To strangers: this is a DRAFT. Don't do the same things as me!
Dependencies:
- Python 2.7 / 3.6
- Open Babel with Python Binding
- Officially recommended: Compile with Python Binding option enabled
- Compiling Open Babel (Latest Release: GitHub)
- Pre-built packages for RHEL
- Officially recommended: Compile with Python Binding option enabled
- RDKit
- zadorlab/ase
- MESMER
- Numpy
- Scikit-learn
- Matplotlib