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rdkit / rdkit

The official sources for the RDKit library

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Chem.MolToSmiles(mol, rootedAtAtom=pos), when the parameter rootedAtAtom is greater than or equal to 20, the range error is reported.

#7572 YOUNG-JAME opened 4 hours ago
2
Add atom map number to complex query atom symbol.

#7571 DavidACosgrove opened 5 hours ago
0
Complex query atoms in reactions don't show their map number.

#7570 DavidACosgrove opened 5 hours ago
0
RDGeneral/export.h not found

#7568 alphamol-basel closed 14 hours ago
2
reject template if it doesn't match bond stereo

#7567 ZontaNicola opened 1 day ago
0
A collection of small improvements from Roger S

#7566 greglandrum closed 12 hours ago
0
rdFMCS gives incorrect answers for macrocycles

#7565 mark-mackey-cresset opened 1 day ago
3
Fixes #7552

#7564 greglandrum closed 15 hours ago
0
Chem.ReplaceCore(labelByIndex = True): Issue with 0-indexed atoms

#7562 ZCCheng97 opened 1 day ago
0
fix one case of undesired 1-3 charge recombination

#7561 rvianello closed 1 day ago
0
ConfGen: fix a logic error in one of the chiral volume tests

#7560 greglandrum closed 15 hours ago
0
Add MCS unit tests for stereochemistry

#7559 maabuu opened 2 days ago
1
How to include atropisomers in the translation of V2000 chiral flag to stereo

#7557 GLPG-GT opened 2 days ago
2
Handling of chiral sulfur in aromatic rings

#7556 spparel opened 2 days ago
0
small correction in Descriptors.py

#7555 UnixJunkie opened 2 days ago
0
~/.local/lib/python3.10/site-packages/rdkit-stubs/Chem/rdMolDescriptors.pyi:185: error: Duplicate argument "self" in function definition

#7554 UnixJunkie opened 2 days ago
2
AllChem.EmbedMolecule returns -1

#7552 hxu105 closed 15 hours ago
3
RDKit does not support ChemAxon generic atom extension

#7551 jpfeuffer opened 5 days ago
0
Fix #7485 and #7530

#7550 ptosco closed 3 days ago
0
(kind of stupid) installation problem

#7548 felixw22 opened 5 days ago
0
Update rdkit_gist.c fixes #7493

#7547 ergo70 opened 6 days ago
4
Avoid duplicate enhanced stereo labels in drawing

#7546 ptosco closed 2 days ago
0
Maximal common substructure smaller than expected

#7545 maabuu opened 6 days ago
4
Restore mol writing functions in the RDKFuncs module

#7544 ptosco closed 5 days ago
0
Duplicate enhanced stereo labels when addStereoAnnotation=true

#7543 ptosco closed 2 days ago
1
Stereochemistry lost when converting to SMILES for certain molecules loaded from SDF files

#7541 qcxia20 closed 1 week ago
1
Fix issues arising from useMolBlockWedging and the new atropisomer kekulization code

#7540 ptosco closed 6 days ago
1
Fixes github #7533

#7539 greglandrum closed 6 days ago
2
Unable convert pubchem canonical SMILES to Molecule

#7538 rirai1973 closed 1 week ago
0
[WIP] Fix/kminimization

#7535 nmaeder opened 1 week ago
0
IndexError with computing fingerprint

#7533 AaronsonJames closed 6 days ago
2
Multiple templates

#7532 ZontaNicola opened 1 week ago
0
Numpy 2 Support

#7531 AnnaBruenisholz closed 1 week ago
2
rdkit-js npm package (minimallib) - unable to build and release

#7530 MichelML closed 3 days ago
5
Allow fragments to be grouped in cdxml

#7529 bp-kelley closed 3 days ago
1
CDXML Parsing Issue

#7528 bp-kelley closed 3 days ago
0
Online Documentation: `Mol.GetAtoms` and `Mol.GetBonds` miss signatures

#7527 e-kwsm opened 1 week ago
0
`rdkit-stubs/Chem/rdchem.pyi`: `Mol.GetAtoms` and `Mol.GetBonds` are wrong

#7526 e-kwsm opened 1 week ago
0
`-Wdocumentation` error

#7525 e-kwsm opened 1 week ago
0
Switch to using FindPotentialStereo() in EnumerateStereoisomers

#7524 greglandrum closed 6 days ago
0
Update reaction fingerprints to use generators

#7521 vfscalfani opened 1 week ago
0
parameters for ACS1996 drawing mode

#7518 jaechang-hits closed 1 week ago
1
EnumerateStereoisomers cannot give enumeration on certain rings and nitrogens

#7516 qcxia20 closed 6 days ago
0
RDKIT Build Error

#7514 Suganesh-repo closed 1 week ago
1
Fixes #7509

#7513 ricrogz closed 1 week ago
0
Incorrect InChI generation after applying `Chem.RemoveStereochemistry`

#7512 eloyfelix closed 2 weeks ago
2
add MolToV2KMolBlock()

#7511 greglandrum closed 1 week ago
2
Fixes #7306

#7510 greglandrum opened 2 weeks ago
3
atomChiralTypeFromBondDirPseudo3D fails for poorly scaled molecular coordinates

#7509 d-b-w closed 1 week ago
0
Add getUIntVectProp to SubstanceGroups in SWIG wrappers

#7507 jones-gareth closed 3 days ago
0