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Introduction

Detailed Package Documentation

molli.chem
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- Atom
- Classifications for Types of Atoms
- Bond
- Ensemble
- Geometry
- Legacy
- Library
- Molecule
- Structure
molli.data
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molli.descriptor
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- ASO
- COV_CN
- GridBased
molli.external
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- RDKit
- OpenBabel
molli.ftypes
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- CDXML Parser
molli.math
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- Rotation

Command Line Reference

Molli Cookbook

Benchmarks and Workflows

Example 1: Recompile MolNet
Example 2: Recompile Crude GeomSet
Example 3: Build a Combinatorial Library
Example 4: Reading and Writing Benchmark
Example 5: GBCA Benchmark
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Example 6: GBCA Calculation
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- Example 6.1: Calculate ASO and AEIF descriptors
- Example 6.2: Visualize ASO Components
molli Case Study 1: KRAS Barrier Calculation
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molli Case Study 2: NMR Prediction of Cladosporin
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- molli Study case: Cladosporin GIAO-DFT NMR prediction
- Supplementary Script: workflow.py

Miscellaneous

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OpenBabel¶

This is the pydoc code for the openbabel module.

Made with Sphinx and @pradyunsg's Furo