Skip to content

Pull requests: rdkit/rdkit

New pull request New
30 Open 3,936 Closed
30 Open 3,936 Closed
Author
Filter by author
Loading
Label
Filter by label
Loading
Use alt + click/return to exclude labels
or ⇧ + click/return for logical OR
Projects
Filter by project
Loading
Milestones
Filter by milestone
Loading
Reviews
Filter by reviews
No reviews Review required Approved review Changes requested
Assignee
Filter by who’s assigned
Assigned to nobody Loading
Sort
Sort by
Newest Oldest Most commented Least commented Recently updated Least recently updated Best match
Most reactions
👍 👎 😄 🎉 😕 ❤️ 🚀 👀

Pull requests list

Catch a few more potential zero length vectors.
#9333 opened Jun 6, 2026 by DavidACosgrove Collaborator Loading…
Catch zero-length vector in getAtomSymbolAndOrientation.
#9332 opened Jun 6, 2026 by DavidACosgrove Collaborator Loading…
1
Fix 9330, skip atrop atoms in setting tetra chirality in cdxml read mols
#9331 opened Jun 5, 2026 by pechersky Contributor Loading…
1
1
Dist geo helpers and gaussian shape arm64
#9328 opened Jun 4, 2026 by tadhurst-cdd Contributor Loading…
Fix zero length vector in drawing.
#9326 opened Jun 4, 2026 by DavidACosgrove Collaborator Loading…
1
Fix clearing of SVG canvas.
#9325 opened Jun 4, 2026 by DavidACosgrove Collaborator Loading…
1
Support generating query molecules from CDXML
#9323 opened Jun 3, 2026 by pechersky Contributor Loading…
Macrocycle generation
#9322 opened Jun 3, 2026 by ZontaNicola Contributor Loading…
10
Some minor changes to GaussianShape
#9321 opened Jun 3, 2026 by DavidACosgrove Collaborator Loading…
Fix CXSMILES writer to emit |w:| for STEREOANY double bonds
#9316 opened May 30, 2026 by rodyarantes Contributor Loading…
2
Configurable stereo labels
#9311 opened May 29, 2026 by DavidACosgrove Collaborator Loading…
1
Feature BulkSimilarity: bulk Tanimoto matrix with runtime AVX-512 dispatch
#9295 opened May 22, 2026 by mooreneural Contributor Loading…
5 tasks
[WIP] All-In-One coordinate refinement for ETKDG
#9292 opened May 21, 2026 by nmaeder Contributor Loading…
MacroMol general macro atom backend pls SCSRWRiter
#9289 opened May 18, 2026 by tadhurst-cdd Contributor Loading…
7
Synthon space shape search
#9279 opened May 13, 2026 by DavidACosgrove Collaborator Loading…
33
Fix CrystalFF ETKDG bugs ( bug #9248) and expand Finite difference checker to all forcefields
#9249 opened Apr 23, 2026 by scal444 Contributor Loading…
4
Make DiGraph::getNodes() only visit already seen nodes
#9244 opened Apr 20, 2026 by d-b-w Collaborator Loading…
1
Add option to use precompiled headers
#9236 opened Apr 10, 2026 by greglandrum Member • Draft
Add AVX2/SSSE3 SIMD vectorization for bitmap similarity functions
#9223 opened Apr 6, 2026 by HeyangQin Loading…
4 tasks done
2
Adds SVE to BFGSOpt enhancement optimization
#9216 opened Mar 30, 2026 by ajeyabsf Loading… 2026_03_4
14
Fix issue #8108: assignStereochemistry should detect atropisomers
#9190 opened Mar 20, 2026 by cdvonbargen Contributor Loading…
1
11
Fix: TautomerEnumerator drops CHI on unmodified sp3 atoms
#9130 opened Feb 24, 2026 by pechersky Contributor Loading…
1
3
Change SSSR finding algorithm (fixes #9064)
#9105 opened Feb 11, 2026 by ricrogz Contributor Loading…
1
WIP: MonomerMol, MonomerLibrary & Atomistic <-> Monomeric conversions
#9093 opened Feb 6, 2026 by rachelnwalker Collaborator • Draft
6
New RDMol flat-array backend
#9059 opened Jan 20, 2026 by rietmann-nv Contributor Loading…
11
ProTip! Type g p on any issue or pull request to go back to the pull request listing page.