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Pull requests list

Fix amazingly slow boost iteration
#7640 opened Jul 20, 2024 by bp-kelley Loading…
1
1
Fix parsing RBCNT from mol files, and add exporting it
#7638 opened Jul 19, 2024 by ricrogz Loading…
1
Fixes #7608
#7633 opened Jul 18, 2024 by greglandrum Loading…
Remove meso stereogroups bug changes results
#7623 opened Jul 18, 2024 by greglandrum • Draft 2024_09_1
[WIP] Refactor confgen minimizations
#7615 opened Jul 15, 2024 by nmaeder Loading…
Rascal atom and bond equivalences
#7612 opened Jul 14, 2024 by DavidACosgrove Loading…
11
Refactor smiles parsing code to use C++ lexer and parser (#7015)
#7597 opened Jul 10, 2024 by whosayn • Draft
Update commutator/negator settings for operator @= bug
#7596 opened Jul 9, 2024 by rvianello Loading… 2024_03_6
1
4
Extend RDKit::MolStandardize with a validation and standardization Pipeline
#7582 opened Jul 2, 2024 by rvianello Loading…
reject template if it doesn't match bond stereo
#7567 opened Jun 25, 2024 by ZontaNicola Loading…
1
Add MCS unit tests for stereochemistry
#7559 opened Jun 24, 2024 by maabuu Loading…
1
small correction in Descriptors.py
#7555 opened Jun 24, 2024 by UnixJunkie Loading…
1
Update rdkit_gist.c fixes #7493
#7547 opened Jun 20, 2024 by ergo70 Loading…
1
5
Multiple templates
#7532 opened Jun 17, 2024 by ZontaNicola Loading…
5
Allow subsets of ring systems to match templates
#7468 opened May 28, 2024 by ZontaNicola Loading…
20
Update test_rfrag.py to pytest
#7440 opened May 14, 2024 by watson-clara Loading…
1
Valence clean-up bug changes results Cleanup Code cleanup and refactoring
#7397 opened Apr 28, 2024 by ptosco Loading…
[WIP] migrate cmake to use FindPython instead of FindPythonInterp+FindPythonLibs
#7393 opened Apr 27, 2024 by rvianello Loading…
2
Support writing CX extensions in reactions
#7340 opened Apr 8, 2024 by rachelnwalker • Draft
4
RGD highlights as in blog post
#7322 opened Apr 2, 2024 by ptosco Loading…
MinimalLib Function Exposure: Scaffold Networks
#7312 opened Mar 28, 2024 by syedzayyan Loading…
3
DO NOT MERGE--test of docs preview
#7219 opened Mar 7, 2024 by bertiewooster Loading…
10
Support allenes in canonicalizing double bonds, fixes #7044
#7137 opened Feb 5, 2024 by pechersky Loading…
1
4
Enhanced Stereochemistry canonicalization errors
#7041 opened Jan 12, 2024 by tadhurst-cdd Loading…
@greglandrum
13
Refactor smiles parsing code to use C++ lexer and parser (#7015)
#7016 opened Jan 1, 2024 by whosayn • Draft
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