DrrDom / crem

CReM: chemically reasonable mutations framework

DrrDom/crem Issues

Database Visualization and Variation Inquiry
Updated 4 months ago1
Issue in
Closed 5 months ago3
enumerate_compounds: filtering the generated molecules to meet my criteria
Updated 8 months ago5
Reproducible output
Updated 8 months ago1
how to employ the grow_mol2/mut_mol2 function
Closed a year ago2
error of enumerate_compounds function
Closed a year ago4
Multiple replacements in grow_mol
Closed a year ago2
auxiliary function get_replacements
Closed a year ago2
[bug] package is incompatible with python 3.11+
Closed a year ago1
Results different between online app and local version
Closed 2 years ago2
Parameters relevant for speed in mutate_mol
Updated 2 years ago11
fragmentation problem
Updated 2 years ago6
AtomKekulizeException: non-ring atom 2 marked aromatic
Closed 2 years ago2
Problem with guacamol_test.py
Updated 2 years ago1
Annoying [13:51:55] WARNING: not removing hydrogen atom with dummy atom neighbors
Closed 2 years ago1
grow_mol error when used on fragments with dummy atoms
Closed 2 years ago2
fragmentation py issue: Can't generate mol for: SMILES
Closed 3 years ago6
No such table: radius3
Closed 3 years ago2
Opening Pre-Compiled Databases
Closed 3 years ago2
Tutorials
Updated 4 years ago5
Fragmentation
Closed 4 years ago4