framenstein
Contents:
Fragmenstein
fragmenstein package
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
framenstein
Discussion
Work in progress
View page source
Work in progress
Feedback welcome!
store RDKit Mols see
mol properties