Comments (1)
created a PR (#20) that I think should fix it, hopefully that helps at least to explain what I meant! :)
Thanks!
(btw I LOVE crem, this is an amazing package!)
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Related Issues (20)
- No such table: radius3 HOT 2
- fragmentation py issue: Can't generate mol for: SMILES HOT 6
- Reproducible output HOT 1
- grow_mol error when used on fragments with dummy atoms HOT 2
- Annoying [13:51:55] WARNING: not removing hydrogen atom with dummy atom neighbors HOT 1
- Problem with guacamol_test.py HOT 1
- AtomKekulizeException: non-ring atom 2 marked aromatic HOT 2
- fragmentation problem HOT 6
- Results different between online app and local version HOT 2
- auxiliary function get_replacements HOT 2
- Multiple replacements in grow_mol HOT 2
- error of enumerate_compounds function HOT 4
- enumerate_compounds: filtering the generated molecules to meet my criteria HOT 5
- how to employ the grow_mol2/mut_mol2 function HOT 2
- Issue in HOT 3
- Database Visualization and Variation Inquiry HOT 1
- Fragmentation HOT 4
- Parameters relevant for speed in mutate_mol HOT 11
- Opening Pre-Compiled Databases HOT 2
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