All pull requests

Pull requests

• Github9744 synthon shape search hit order

  #9747·DavidACosgrove opened Oct 24, 2026Collaborator·

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  3

• sping PDF: fix two error messages that raised KeyError

  #9746·kayaal34 opened Oct 24, 2026·

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  1

• Fix Python extension linkage using Python::Module

  #9745·lgeiger opened Oct 24, 2026Contributor·

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  1

• Fix partial ring-stereo groups in modern stereo perception

  #9743·lgeiger opened Oct 23, 2026Contributor·

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  2

• Allow chiral volume constraints to be provided to the conformer generator

  enhancement
  #9740·greglandrum opened Oct 23, 2026Member·

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  · 2026_09_2
  6

• validate FPID chunk offsets in FPBReader to avoid out-of-bounds read

  #9739·zul5050 opened Oct 22, 2026·

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  4

• Consistent 1-4 bounds on cis/trans configurations

  #9734·kabu00002 opened Oct 21, 2026Contributor·

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  1

• Fix CX extension atom indices when reaction output is canonicalized

  #9733·guptaishaan opened Oct 20, 2026·

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  1

  1

• Fix special-member, pickle-constructor, and Python wrapper bugs

  #9725·skearnes opened Oct 17, 2026Contributor·

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  3

• allow calling getTotalNumHs() on query atoms

  enhancement
  #9723·greglandrum opened Oct 17, 2026Member·

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  · 2026_09_2
  1

• Do deprecations for 2027.03.1 release

  #9721·greglandrum opened Oct 16, 2026Member·

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  4

• Fix reaction stereo destruction across reactant passes

  #9714·agourakis82 opened Oct 14, 2026·

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  1

  4

• Add multithreaded batch calculation to rdMolDescriptors.Properties

  #9712·Ardx19 opened Oct 13, 2026Contributor·

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  13

• MinimalLib: get_mol reads InChI

  #9711·mikiet97 opened Oct 13, 2026·

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  7

• Fixes #9709

  #9710·greglandrum opened Oct 13, 2026Member·

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  2

• Fix missing and misplaced headers

  #9700·scal444 opened Oct 9, 2026Contributor·

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  1

• Preserve allene stereochemistry in SMILES round trips

  #9690·Hrishikesh332 opened Oct 8, 2026·

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  1

  4

• Preserve ring type and ring families across renumberAtoms

  #9677·barlowa124 opened Oct 6, 2026Contributor·

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  1

  4

• Preserve chirality when merging explicit Hs in MergeQueryHs

  #9676·barlowa124 opened Oct 6, 2026Contributor·

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  1

  2

• Fix SMILES written for chiral first atoms with an implicit H

  #9671·barlowa124 opened Oct 5, 2026Contributor·

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  1

  7

• fix many tests

  #9665·yurivict opened Oct 2, 2026·

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  4

• Cleanup/std math

  #9661·nmaeder opened Oct 2, 2026Contributor·

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  2

• Add ring system 3D-feasibility filter to Enumeratestereoisomer

  #9659·ricrogz opened Oct 2, 2026Contributor·

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  9

• Add @{n} bond ring count SMARTS extension

  #9655·Maleteko opened Sep 30, 2026·

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  32

• Make 2D atom ordering neighbor-aware

  enhancement
  #9639·d-b-w opened Sep 25, 2026Collaborator·

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  · 2026_09_2
  14