Table of Contents¶
Introduction
Detailed Package Documentation
Command Line Reference
Molli Cookbook
- Welcome to
molli - Basic objects
- Molecule and Atom Introduction
- Bond Class
- Coordinates and Other Geometric Manipulations
- Conformer Ensembles
- Libraries and Serialization
- Visualization Tools
- Reading ChemDraw files
- OpenBabel Interface
- RDKit Interface
- Grid Creation and Grid-Based Descriptor Calculation
- Parallelized Calculations and Jobmapping
- Workflow Example: Copper-BOX Catalyst Library Construction
molli mapscript- Library manipulation scripts
Benchmarks and Workflows
Miscellaneous