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DrrDom
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crem
CReM: chemically reasonable mutations framework
BSD 3-Clause "New" or "Revised" License
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Database Visualization and Variation Inquiry
#28
vas2201
opened
3 months ago
1
Adding a delimiter to save the output results of fragmentation
#27
amirtha-montai
closed
4 months ago
3
Issue in
#26
amirtha-montai
closed
4 months ago
3
how to employ the grow_mol2/mut_mol2 function
#25
MachineGUN001
closed
1 year ago
2
enumerate_compounds: filtering the generated molecules to meet my criteria
#24
AlanTanKX
opened
1 year ago
5
error of enumerate_compounds function
#23
MachineGUN001
closed
1 year ago
4
Multiple replacements in grow_mol
#22
AlanTanKX
closed
1 year ago
2
auxiliary function get_replacements
#21
MachineGUN001
closed
1 year ago
2
sequence datatype inputs fix for random.sample calls
#20
aebrer
closed
1 year ago
3
[bug] package is incompatible with python 3.11+
#19
aebrer
closed
1 year ago
1
Results different between online app and local version
#18
spadavec
closed
1 year ago
2
fragmentation problem
#17
suice07
opened
1 year ago
6
AtomKekulizeException: non-ring atom 2 marked aromatic
#16
ale94mleon
closed
2 years ago
2
Problem with guacamol_test.py
#15
agiani99
opened
2 years ago
1
Annoying [13:51:55] WARNING: not removing hydrogen atom with dummy atom neighbors
#14
ale94mleon
closed
2 years ago
1
grow_mol error when used on fragments with dummy atoms
#13
xescape
closed
2 years ago
2
Reproducible output
#12
DrrDom
opened
2 years ago
1
fragmentation py issue: Can't generate mol for: SMILES
#11
MachineGUN001
closed
2 years ago
6
No such table: radius3
#10
prokia
closed
2 years ago
2
Add mol id to db
#9
MehdiABM
closed
2 years ago
0
Store mol id in db
#8
MehdiABM
closed
2 years ago
0
Opening Pre-Compiled Databases
#7
jbannon
closed
2 years ago
2
Utils. Scaffold and analogs modes
#6
avnikonenko
closed
2 years ago
0
Feature/fragmentation params
#5
jacquesboitreaud
closed
3 years ago
0
Parameters relevant for speed in mutate_mol
#4
andrewdchen
opened
3 years ago
11
Fragmentation
#3
rajathsalegame
closed
3 years ago
4
Tutorials
#2
rajathsalegame
opened
3 years ago
5
Fix error if max_replacements is too small
#1
k-ujihara
closed
4 years ago
1