Discussions

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  Defining Dummy Multiple Dummy Atoms for SMARTS Modification

  ajmaertens asked Sep 6, 2025 in Q&A · Unanswered

  

  

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  postgres connect with rdkit

  vinit121 started Sep 5, 2025 in Development

  

  

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  maxAttempts or maxIterations for embedding?

  HoaSoup asked Sep 5, 2025 in Q&A · Unanswered

  

  

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  PathToSubmol() excludes explicitly selected atoms and breaks ring structure unexpectedly

  BioGavin asked Sep 5, 2025 in Q&A · Answered

  

  

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  InChI module typehints

  pechersky asked Sep 4, 2025 in General · Unanswered

  

  

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  Different behaviour for crossed double bonds and wiggly bonds - is this expected?

  jepdavidson asked Aug 29, 2025 in Q&A · Unanswered

  

  

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  rdkit powered generative AI tool

  scottmreed asked Sep 3, 2025 in Show and tell · Unanswered

  

  

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  Bond visualization: Highlighting half a bond with one color and the other half with a different color?

  Garren-H asked Sep 1, 2025 in Q&A · Answered

  

  

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  How to get non-zero elements from fingerprints (bfp or sfp) using cartridge?

  mray271 asked Sep 1, 2025 in FAQ · Unanswered

  

  

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  Total types and meaning of the of embedding errors obtained from GetFailureCounts()

  HoaSoup asked Aug 25, 2025 in Q&A · Answered

  

  

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  conda install with or without rdkit-postgresql gives different versions of rdkit

  jp-um asked Aug 30, 2025 in Q&A · Unanswered

  

  

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  2025_03_6 (Q1 2025) Release

  greglandrum started Aug 29, 2025 in Development

  

  

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  How to get MolToMolBlock()? to reflect SetChiralTag()?

  someonetookmyname asked Aug 8, 2025 in Q&A · Answered

  

  

  

  

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  Understanding RDKit descriptors

  lukasschueler asked Jun 7, 2024 in FAQ · Unanswered

  

  

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  Unexpected results when using prevent hydrogen substituent in V2K in a postgres database query

  susanhleung asked Aug 27, 2025 in Q&A · Unanswered

  

  

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  Unexpected results when using hydrogen in allowed atom lists in a postgres database query.

  susanhleung asked Aug 12, 2025 in Q&A · Unanswered

  

  

  

  

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  Manually assigning stereochem to a mol with disconnected components

  anna-charlotte asked Aug 1, 2025 in Q&A · Unanswered

  

  

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  Merging the linking points

  rohitmodee asked Jul 15, 2025 in Q&A · Unanswered

  

  

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  Using add_directory() to compile RDKit in a cmake project

  jblack-mestre started Aug 5, 2025 in Development

  

  

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  Help with the calculation of substructure of ChEMBL compounds

  mercedesgarnham asked Sep 25, 2024 in Q&A · Unanswered

  

  

  

  

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  how to depulicate SMARTS string with the same structure

  ctc-er asked Aug 19, 2025 in Q&A · Unanswered

  

  

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  How to create .rxn files with atom persistent indices?

  YSanchezAraujo asked Aug 13, 2025 in Q&A · Unanswered

  

  

  

  

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  Hydrogens Added Incorrectly to the pdb ligand by RDKit – Possible Cause or Suggestions?

  haandx asked Aug 10, 2025 in Q&A · Unanswered

  

  

  

  

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  Question about chiral flag handling in RDKit V2000 molfile export

  gcincilla asked Aug 18, 2025 in Q&A · Unanswered

  

  

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  Add sugar moiety detection/removal similar to CDK’s Sugar Removal Utility

  BuiQuocDung1991 asked Aug 12, 2025 in Ideas · Unanswered

  

  

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