connorcoley/rdchiral issues and pull requests

#48 - does not work for reaction "CCC>>CC(O)C"

Issue - State: closed - Opened by hongxianglics about 1 year ago - 2 comments

#47 - Allow for custom atom mapping in reactants when running reaction from SMARTS

Pull Request - State: closed - Opened by ykevu about 1 year ago - 1 comment

#46 - Special Functional Group List in Biochemical reactions

Issue - State: open - Opened by 0m1n0 about 1 year ago

#45 - The explicit definition of "spectator" and its impact on RDChiral

Issue - State: open - Opened by 0m1n0 over 1 year ago - 8 comments

#44 - How to write template of chiral alchol to ketone.

Issue - State: closed - Opened by shomjm over 1 year ago - 2 comments

#43 - Is there any way to disable logs?

Issue - State: open - Opened by wmhcqw over 1 year ago - 1 comment

#42 - A reaction case could not be extracted templates successfully.

Issue - State: closed - Opened by queliyong over 1 year ago - 9 comments

#41 - rdkit cpp version 'Package not found error'

Issue - State: open - Opened by pgg1610 over 1 year ago - 3 comments

#40 - bugfix stereochemistry of conjugated bonds

Pull Request - State: open - Opened by hesther almost 2 years ago - 6 comments

#39 - Wrong outcome of RunReaction depending on atom numbering

Issue - State: open - Opened by hesther almost 2 years ago - 5 comments

#38 - The program is stuck and no error is reported when I extract template.

Issue - State: open - Opened by milktea-lab over 2 years ago - 1 comment

#37 - extract_from_reaction error

Issue - State: open - Opened by milktea-lab over 2 years ago - 2 comments

#36 - "pip install -e ..." no longer works

Issue - State: open - Opened by zhengkaitu over 2 years ago

#35 - how to deal with the multiple outcomes by 'rdchiralRun' from rdchiral/main.py?

Issue - State: closed - Opened by queliyong over 2 years ago - 2 comments

#34 - Multiple reactants

Issue - State: closed - Opened by feiranl over 2 years ago - 4 comments

#33 - Link for extracted templates and reactions is dead

Issue - State: closed - Opened by shaipranesh2 over 2 years ago - 1 comment

#32 - Explicit hydrogens

Issue - State: open - Opened by kjelljorner almost 3 years ago - 1 comment

#31 - return format fix in template_extractor.py

Pull Request - State: open - Opened by zhengkaitu about 3 years ago

#30 - False template extracted

Issue - State: closed - Opened by queliyong over 3 years ago - 2 comments

#29 - keep mapping number relation

Issue - State: closed - Opened by newbeee1280 over 3 years ago

#28 - Fixed bugs in template extraction

Pull Request - State: open - Opened by itai-levin over 3 years ago

#27 - Te patch

Pull Request - State: closed - Opened by itai-levin over 3 years ago - 5 comments

#26 - Adds CI for pypi

Pull Request - State: closed - Opened by thomasstruble over 3 years ago - 3 comments

#25 - template_extractor

Issue - State: open - Opened by acquaregia over 3 years ago - 2 comments

#24 - TypeError: memoryview: a bytes-like object is required, not 'str'

Issue - State: closed - Opened by queliyong over 3 years ago

#23 - Add rdchiral_cpp to readme

Pull Request - State: closed - Opened by ljn917 about 4 years ago

#22 - Pre-condition Violation: attempt to add self-bond

Issue - State: open - Opened by robertdavidburbidgephd about 4 years ago - 1 comment

#21 - AddBond() fails in RDKit 2020

Issue - State: open - Opened by ljn917 over 4 years ago

#20 - Chiral centers more than one bond away from reaction centers

Issue - State: open - Opened by ljn917 over 4 years ago - 1 comment

#19 - Update installation instructions

Pull Request - State: closed - Opened by mefortunato over 4 years ago

#18 - Rule not applied when I think it should be.

Issue - State: open - Opened by willfinnigan over 4 years ago - 4 comments

#17 - Make template_extractor able to be imported

Pull Request - State: closed - Opened by mefortunato over 4 years ago

#16 - Fixed bug with tetrahedral chirality

Pull Request - State: closed - Opened by connorcoley almost 5 years ago

#15 - unexpected template extracted

Issue - State: open - Opened by acquaregia almost 5 years ago - 2 comments

#14 - Documentation

Pull Request - State: closed - Opened by mefortunato almost 5 years ago

#13 - add setup for pypi, check dependencies in init, and update readme

Pull Request - State: closed - Opened by thomasstruble almost 5 years ago

#12 - FutureWarning in template_extractor.py

Issue - State: closed - Opened by acquaregia almost 5 years ago - 2 comments

#11 - Allow use of nitration templates

Pull Request - State: closed - Opened by mefortunato about 5 years ago

#10 - Add setup.py

Pull Request - State: closed - Opened by paulsmirnov about 5 years ago - 2 comments

#9 - fix product atoms in are_unmapped_product_atoms loop

Pull Request - State: closed - Opened by thomasstruble about 5 years ago

#8 - ModuleNotFoundError: No module named 'rdchiral'

Issue - State: closed - Opened by Chertoganov over 5 years ago

#7 - rdchiral/test/test_rdchiral.py': [Errno 2] No such file or directory

Issue - State: closed - Opened by Chertoganov over 5 years ago

#6 - Not using hacky isotope fix

Pull Request - State: closed - Opened by connorcoley over 5 years ago

#5 - Fixes segfault issue

Pull Request - State: closed - Opened by connorcoley over 5 years ago

#4 - Template extractor

Pull Request - State: closed - Opened by connorcoley over 5 years ago

#3 - Template extractor

Pull Request - State: closed - Opened by connorcoley over 5 years ago

#2 - return changed atoms

Pull Request - State: closed - Opened by thomasstruble over 5 years ago - 1 comment

#1 - return atoms that change in reaction

Issue - State: closed - Opened by thomasstruble over 5 years ago

GitHub / connorcoley/rdchiral issues and pull requests