connorcoley rdchiral issues

connorcoley / rdchiral

Wrapper for RDKit's RunReactants to improve stereochemistry handling

MIT License

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issues

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What will RDChiral do when the template is adjusted to many reaction certers?

#49 Jourllker opened 2 weeks ago
6
does not work for reaction "CCC>>CC(O)C"

#48 hongxianglics closed 1 year ago
2
Allow for custom atom mapping in reactants when running reaction from SMARTS

#47 ykevu closed 1 year ago
1
Special Functional Group List in Biochemical reactions

#46 0m1n0 opened 1 year ago
0
The explicit definition of "spectator" and its impact on RDChiral

#45 0m1n0 opened 1 year ago
8
How to write template of chiral alchol to ketone.

#44 shomjm closed 1 year 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 2 years ago
1
extract_from_reaction error

#37 milktea-lab opened 2 years 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 3 years ago
0
False template extracted

#30 queliyong closed 3 years ago
2
keep mapping number relation

#29 newbeee1280 closed 3 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 4 years ago
0
Pre-condition Violation: attempt to add self-bond

#22 robertdavidburbidgephd opened 4 years ago
1
AddBond() fails in RDKit 2020

#21 ljn917 opened 4 years ago
0
Chiral centers more than one bond away from reaction centers

#20 ljn917 opened 4 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 5 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 5 years ago
0
rdchiral/test/test_rdchiral.py': [Errno 2] No such file or directory

#7 Chertoganov closed 5 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 5 years ago
1
return atoms that change in reaction

#1 thomasstruble closed 4 years ago
0