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connorcoley
/
rdchiral
Wrapper for RDKit's RunReactants to improve stereochemistry handling
MIT License
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does not work for reaction "CCC>>CC(O)C"
#48
hongxianglics
closed
9 months ago
2
Allow for custom atom mapping in reactants when running reaction from SMARTS
#47
ykevu
closed
9 months ago
1
Special Functional Group List in Biochemical reactions
#46
0m1n0
opened
10 months ago
0
The explicit definition of "spectator" and its impact on RDChiral
#45
0m1n0
opened
11 months ago
8
How to write template of chiral alchol to ketone.
#44
shomjm
closed
11 months ago
2
Is there any way to disable logs?
#43
wmhcqw
opened
1 year ago
1
A reaction case could not be extracted templates successfully.
#42
queliyong
closed
1 year ago
9
rdkit cpp version 'Package not found error'
#41
pgg1610
opened
1 year ago
3
bugfix stereochemistry of conjugated bonds
#40
hesther
opened
1 year ago
6
Wrong outcome of RunReaction depending on atom numbering
#39
hesther
opened
1 year ago
5
The program is stuck and no error is reported when I extract template.
#38
milktea-lab
opened
1 year ago
1
extract_from_reaction error
#37
milktea-lab
opened
1 year ago
2
"pip install -e ..." no longer works
#36
zhengkaitu
opened
2 years ago
0
how to deal with the multiple outcomes by 'rdchiralRun' from rdchiral/main.py?
#35
queliyong
closed
2 years ago
2
Multiple reactants
#34
feiranl
closed
2 years ago
4
Link for extracted templates and reactions is dead
#33
shaipranesh2
closed
2 years ago
1
Explicit hydrogens
#32
kjelljorner
opened
2 years ago
1
return format fix in template_extractor.py
#31
zhengkaitu
opened
2 years ago
0
False template extracted
#30
queliyong
closed
2 years ago
2
keep mapping number relation
#29
newbeee1280
closed
2 years ago
0
Fixed bugs in template extraction
#28
itai-levin
opened
3 years ago
0
Te patch
#27
itai-levin
closed
3 years ago
5
Adds CI for pypi
#26
thomasstruble
closed
3 years ago
3
template_extractor
#25
acquaregia
opened
3 years ago
2
TypeError: memoryview: a bytes-like object is required, not 'str'
#24
queliyong
closed
3 years ago
0
Add rdchiral_cpp to readme
#23
ljn917
closed
3 years ago
0
Pre-condition Violation: attempt to add self-bond
#22
robertdavidburbidgephd
opened
3 years ago
1
AddBond() fails in RDKit 2020
#21
ljn917
opened
3 years ago
0
Chiral centers more than one bond away from reaction centers
#20
ljn917
opened
3 years ago
1
Update installation instructions
#19
mefortunato
closed
4 years ago
0
Rule not applied when I think it should be.
#18
willfinnigan
opened
4 years ago
4
Make template_extractor able to be imported
#17
mefortunato
closed
4 years ago
0
Fixed bug with tetrahedral chirality
#16
connorcoley
closed
4 years ago
0
unexpected template extracted
#15
acquaregia
opened
4 years ago
2
Documentation
#14
mefortunato
closed
4 years ago
0
add setup for pypi, check dependencies in __init__, and update readme
#13
thomasstruble
closed
4 years ago
0
FutureWarning in template_extractor.py
#12
acquaregia
closed
4 years ago
2
Allow use of nitration templates
#11
mefortunato
closed
4 years ago
0
Add setup.py
#10
paulsmirnov
closed
4 years ago
2
fix product atoms in are_unmapped_product_atoms loop
#9
thomasstruble
closed
4 years ago
0
ModuleNotFoundError: No module named 'rdchiral'
#8
Chertoganov
closed
4 years ago
0
rdchiral/test/test_rdchiral.py': [Errno 2] No such file or directory
#7
Chertoganov
closed
4 years ago
0
Not using hacky isotope fix
#6
connorcoley
closed
5 years ago
0
Fixes segfault issue
#5
connorcoley
closed
5 years ago
0
Template extractor
#4
connorcoley
closed
5 years ago
0
Template extractor
#3
connorcoley
closed
5 years ago
0
return changed atoms
#2
thomasstruble
closed
4 years ago
1
return atoms that change in reaction
#1
thomasstruble
closed
4 years ago
0