Comments (1)
Thanks. I'll declare self.joining_cutoff
in the constructor.
However, the problem may be worse... The merging of the suggested hit prior to placement is pretty much an abandoned strategy βthe default is no prior merging. The reason it is was even a thing was because the Postera Covid compound suggests had many red herrings, which should not really be the case for other projects. So the code for full and partial may have rotted away. They were not outright deleted because some Postera Covid compounds have 10+ suggestions, which the factorial time for no prior merging mode cannot handle (2 hours or something).
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Related Issues (20)
- Continuous warning about Hs HOT 1
- Minimized pdbs contain non pdb format lines at the end HOT 1
- PyRosetta > openMM
- Discard
- Prepare Fragmenstein for bioisosteres
- Sanitisation issue
- Import failure due to nglview HOT 2
- AtomicRenamer superseded by Fragmenstein HOT 1
- Wictor (Victor w/ no PyRosetta) does not dump files HOT 1
- Mapping error in latest versions HOT 1
- CLI laboratory place gives `NotImplentedError` HOT 1
- Choice of Victor in Laboratory not quite working
- No PyRosetta mode (Wictor) breaks with PLIP (no Ligand) HOT 1
- NaN output for energy/RMSD using Wictor HOT 4
- rdkit / pandas version broken HOT 1
- Multiple possibilities of merged hits. HOT 3
- Bond angle errors using RDKit minimisation HOT 3
- Make explicit that the apo template means without ligands
- Occassional NaN βG_bind but outcome no error
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