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rdkit

4 indexed repositories · View on GitHub

rdkit
The official sources for the RDKit library

HTML · 3591 stars
mmpdb
A package to identify matched molecular pairs and use them to predict property changes.

Python · 301 stars
rdkit-js
A powerful cheminformatics and molecule rendering toolbelt for JavaScript, powered by RDKit .

SCSS · 248 stars
UGM_2026
Repository for the 2026 RDKit UGM

19 stars

Beginner friendly Everything

Open All

CalcNumAtomStereoCenters() changes after identity RenumberAtoms() on bicyclic amines Open

bug

Difficulty 4/5 3-5 days Newbie friendliness 65/100

rdkit/rdkit#9629 · Opened Sep 19, 2026
Clarify mol_from_smiles vs qmol_from_smarts for substruct_count queries in Postgresql cartridge Open

enhancement

Difficulty 2/5 1-3 hours Newbie friendliness 86/100

rdkit/rdkit#9624 · Opened Sep 18, 2026
Add mol_numatoms/mol_numheavyatoms support for qmol in Postgresql cartridge Open

enhancement

Difficulty 4/5 3-5 days Newbie friendliness 50/100

rdkit/rdkit#9623 · Opened Sep 18, 2026
Improve depiction of RNA Open

enhancement

Difficulty 5/5 Over a week Newbie friendliness 35/100

rdkit/rdkit#9617 · Opened Sep 18, 2026
Depiction code doesn't recognize AtomAtomicNum as a list query Open

bug

Difficulty 3/5 1-2 days Newbie friendliness 72/100

rdkit/rdkit#9607 · Opened Sep 17, 2026
MolsFromChemDrawBlock needs a version with explicit AUTO/CDX/CDXML support Open

enhancement

Difficulty 4/5 3-5 days Newbie friendliness 35/100

rdkit/rdkit#9604 · Opened Sep 16, 2026
Tracking: nanobind wrapper improvements Open

Difficulty 5/5 Over a week Newbie friendliness 25/100

rdkit/rdkit#9601 · Opened Sep 16, 2026
MolToInchi adds spurious /b stereo for symmetric ylidene with 2D coordinates Open

bug

Difficulty 4/5 3-5 days Newbie friendliness 48/100

rdkit/rdkit#9586 · Opened Sep 15, 2026
Tautomerization of macrocycle with in-ring STEREOANY double bond converts to STEREONONE Open

bug

Difficulty 3/5 1-2 days Newbie friendliness 68/100

rdkit/rdkit#9583 · Opened Sep 14, 2026
rdkit reports "Explicit valence for atom # 0 S, 7, is greater than permitted" for six-valent sulfur? Open

Difficulty 4/5 3-5 days Newbie friendliness 55/100

rdkit/rdkit#9581 · 6 comments · Opened Sep 11, 2026
Conflicting prototypes for function distdriver() Open

bug

Difficulty 3/5 1-2 days Newbie friendliness 72/100

rdkit/rdkit#9575 · 3 comments · Opened Sep 9, 2026
Add context managers to handle config options in python tests Open

enhancement

Difficulty 3/5 1-2 days Newbie friendliness 30/100

rdkit/rdkit#9559 · Opened Sep 2, 2026
Enable Link-Time-Optimization for production builds Open

enhancement

Difficulty 4/5 3-5 days Newbie friendliness 48/100

rdkit/rdkit#9554 · 3 comments · Opened Aug 31, 2026
Build Fails on AMD system Open

bug

Difficulty 3/5 1-2 days Newbie friendliness 57/100

rdkit/rdkit#9548 · 1 comment · Opened Aug 30, 2026
Shipped rdkit-stubs .pyi files are not valid Python, which stops mypy before it checks any user code Open

Difficulty 4/5 3-5 days Newbie friendliness 45/100

rdkit/rdkit#9540 · 1 comment · Opened Aug 29, 2026
Ubsan reports Division by zero in some tests Open

bug

Difficulty 3/5 1-2 days Newbie friendliness 68/100

rdkit/rdkit#9530 · 1 comment · Opened Aug 25, 2026
Bug in sascorer due to discontinuity in smoothing function Open

bug

Difficulty 3/5 1-2 days Newbie friendliness 68/100

rdkit/rdkit#9524 · 7 comments · Opened Aug 21, 2026
Incremental Smiles Parsing + Sanitization improvements Open

Difficulty 4/5 3-5 days Newbie friendliness 35/100

rdkit/rdkit#9475 · 1 comment · 1 reaction · Opened Aug 9, 2026
Unexpected behavior of ResonanceMolSupplier Open

bug

Difficulty 4/5 3-5 days Newbie friendliness 52/100

rdkit/rdkit#9458 · Opened Aug 5, 2026
Link to Visitor Registration Open

Difficulty 1/5 Under an hour Newbie friendliness 92/100

rdkit/UGM_2026#3 · Opened Jul 25, 2026
Enantiomeric flipping in spiro compound with chiral ammonium Open

bug

Difficulty 4/5 3-5 days Newbie friendliness 45/100

rdkit/rdkit#9391 · 4 comments · 1 reaction · Opened Jul 10, 2026
CDXML reading doesn't use "bold" or "undirectional" hash bonds for stereochemistry Open

bug

Difficulty 4/5 3-5 days Newbie friendliness 48/100

rdkit/rdkit#9359 · 3 comments · Opened Jun 15, 2026
FindPotentialStereo missing from Java Wrappers Open

enhancement stale

Difficulty 4/5 3-5 days Newbie friendliness 65/100

rdkit/rdkit#9350 · 2 comments · Opened Jun 11, 2026
Constraints for bond lenghts, angles and torsion during bounds matrix construction Open

enhancement

Difficulty 5/5 Over a week Newbie friendliness 35/100

rdkit/rdkit#9343 · 3 comments · 1 reaction · Opened Jun 10, 2026
Several test suite failures in 2026.03.02 Open

bug

Difficulty 4/5 3-5 days Newbie friendliness 45/100

rdkit/rdkit#9313 · 20 comments · Opened May 29, 2026
Unexpected behavior of pattern matching with useChirality=True and recursive SMARTS Open

bug

Difficulty 4/5 3-5 days Newbie friendliness 52/100

rdkit/rdkit#9247 · 3 comments · Opened Apr 23, 2026
no macrocyclic torsions found in symmetric rings Open

bug

rdkit/rdkit#9200 · 1 comment · 1 assignee · Opened Mar 23, 2026
ChemDraw fails to compile with newer LLVM/Clang versions Open

bug

rdkit/rdkit#9094 · 14 comments · 1 assignee · Opened Feb 6, 2026
Documentation for SubstructLibrary.get_matches should be explicit that the default number of max matches is 1000 Open

Difficulty 2/5 1-3 hours Newbie friendliness 45/100

rdkit/rdkit-js#586 · Opened Nov 18, 2025
Supporting RDKit PosrgreSQL extension Open

Difficulty 5/5 Over a week Newbie friendliness 25/100

rdkit/mmpdb#76 · 1 comment · Opened May 14, 2025
Support for postgresql Open

Difficulty 4/5 3-5 days Newbie friendliness 30/100

rdkit/mmpdb#75 · Opened May 14, 2025
Expose a method to generate a scaffold from SMILES Open

Difficulty 4/5 3-5 days Newbie friendliness 38/100

rdkit/rdkit-js#539 · 1 comment · Opened Mar 27, 2025
Specify more precise names for similarities in RDKit Open

documentation enhancement stale

Difficulty 4/5 3-5 days Newbie friendliness 45/100

rdkit/rdkit#8317 · 15 comments · Opened Mar 2, 2025
Enrichment factor returns empty list Open

bug

Difficulty 3/5 1-2 days Newbie friendliness 52/100

rdkit/rdkit#7981 · 7 comments · Opened Nov 3, 2024
Would it be possible to expose the MCSS, MMPA and fragmentation routines that are behind flags in MinimalLib compilation? Open

Difficulty 5/5 Over a week Newbie friendliness 25/100

rdkit/rdkit-js#503 · Opened Oct 29, 2024
Support for double-cut linkers with 0 atoms Open

Difficulty 4/5 3-5 days Newbie friendliness 35/100

rdkit/mmpdb#64 · 1 comment · Opened Oct 17, 2024
Molfile with SuperAtoms render shows a disconnected superAtom group at the corner Open

Difficulty 4/5 3-5 days Newbie friendliness 35/100

rdkit/rdkit-js#500 · Opened Oct 16, 2024
Bug with assigning stereochemistry in multiprocessing Open

bug stale

Difficulty 4/5 3-5 days Newbie friendliness 50/100

rdkit/rdkit#7917 · 6 comments · Opened Oct 14, 2024
Unexpected results from Generate Open

Difficulty 4/5 3-5 days Newbie friendliness 35/100

rdkit/mmpdb#63 · Opened Sep 29, 2024
Properties are not extracted from SDF files Open

Difficulty 3/5 1-2 days Newbie friendliness 35/100

rdkit/rdkit-js#489 · 3 comments · Opened Sep 17, 2024
Embed Molecule numerical instability edge case? Open

bug stale

Difficulty 4/5 3-5 days Newbie friendliness 52/100

rdkit/rdkit#7726 · 6 comments · Opened Aug 18, 2024
`-Wdocumentation` error Open

bug

Difficulty 3/5 1-2 days Newbie friendliness 73/100

rdkit/rdkit#7525 · 8 comments · Opened Jun 15, 2024
ACS1996 drawing Open

Difficulty 4/5 3-5 days Newbie friendliness 25/100

rdkit/rdkit-js#474 · 1 reaction · Opened Jun 14, 2024
Is it possible to change bond line color ? Open

Difficulty 4/5 3-5 days Newbie friendliness 35/100

rdkit/rdkit-js#467 · Opened May 3, 2024
Uncaught error for qmol get_svg() Open

Difficulty 3/5 1-2 days Newbie friendliness 42/100

rdkit/rdkit-js#451 · Opened Mar 14, 2024
It is not possible to obtain an InChI Key from a molecule with the same options as in Python Open

rdkit/rdkit-js#449 · 1 comment · 1 assignee · Opened Mar 12, 2024
Bond Labels Open

Difficulty 4/5 3-5 days Newbie friendliness 35/100

rdkit/rdkit-js#447 · Opened Feb 3, 2024
Hiding formal charges Open

Difficulty 4/5 3-5 days Newbie friendliness 35/100

rdkit/rdkit-js#418 · Opened Nov 15, 2023
How to use get_mol() on pdb proteins? Open

Difficulty 3/5 1-2 days Newbie friendliness 25/100

rdkit/rdkit-js#416 · 4 comments · Opened Nov 4, 2023
Handle compressed WASM file? Open

Difficulty 5/5 Over a week Newbie friendliness 25/100

rdkit/rdkit-js#404 · Opened Oct 31, 2023

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