Welcome to Fragmenstein’s documentation!
Contents:
- Fragmenstein
- fragmenstein package
- Subpackages
- fragmenstein.monster package
- fragmenstein.igor package
- fragmenstein.victor package
- fragmenstein.walton package
- MultiVictorPlacement class
- fragmenstein.laboratory package
- fragmenstein.mpro package
- fragmenstein.cli package
- fragmenstein.branding submodule
- fragmenstein.m_rmsd submodule
- fragmenstein.branding submodule
- Module contents
- Subpackages
- Discussion
- Pythonic usage
- Installation
- Examples
- Workings
- Number of parent hits
- Catalogue and fragment sociability
- Polycyclic compounds
- Angles
- Authors
- Command line interface
- It is failing
- I do not know what parent hits to use
- I want to do something complicated
- Linkers
- Wrong tautomer
- Fragmenstein and sterically hindrance
- Large binding sites
- Logging
- Error
- Steps
- 0.15 - 21/2/2024
- Linking
- Method
- Cutoff
- Caveat
- Igor
- Covid and Fragmenstein
- Work in progress
- Generalised potentials
- Combined RMSD
- Results reproducibility.
- Molecule properties
- Victor
- Prerequisite
- Compound merger generation
- Tabulate
- Covalent
- Monster
- Warheads
- 1
- 2
- 3
- X
- Monster entrypoints
- Names
- Overlapping rings
- Other
- 3D Viewing
- Custom mapping for Monster
- Fragmenstein — full merger
- Removing the ones that do not map equally
- Predicting new followups
- Merging
- Ring collapse
- Logging
- Valence
- Warhead harmonisation
- Mad ones
- Fused rings
- Allenes
- Code caveat
- Three modes
- History
- Mapping
- Fragmenstein
- Notes