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Commits : Listings

Analyzed 1 day ago. based on code collected 2 days ago.
Feb 04, 2025 — Feb 04, 2026
Commit Message Contributor Files Modified Lines Added Lines Removed Code Location Date
Move some fields and methods from AtomPDBResidueInfo to base class (#8863)
Rachel Walker
More... 2 days ago
Get things working with numpy 2.4 and pandas 3.0 (#9072)
Greg Landrum
More... 2 days ago
cleanup of stereogroups and wedges for non-chiral sites (#9051)
tadhurst-cdd
More... 7 days ago
Fixes #8997 (#9060)
Greg Landrum
More... 8 days ago
Store CIP-ranked anchors after CIP labeling. (#9056)
Ricardo Rodriguez
More... 8 days ago
Handle chiral atoms with 2 hydrogens in SCSR parser (#8939)
tadhurst-cdd
More... 8 days ago
CXSMILES: do not add separators for unserializable Substance Groups (#9048)
Ricardo Rodriguez
More... 10 days ago
Transform::SetRotationFromQuaternion takes const. (#9063)
David Cosgrove
More... 13 days ago
Fix removing (non)redundant bond dir specs when exporting SMILES (#9066)
Ricardo Rodriguez
More... 13 days ago
Move some more tests over to catch2 (#9058)
Greg Landrum
More... 13 days ago
implement hasPrimaryLabel (#9052)
Ricardo Rodriguez
More... 18 days ago
Fix deprecated literal operators and macro redefinition warnings for modern compilers (#9055)
Chris Von Bargen
More... 18 days ago
Update deprecation messages for valence methods (#9050)
Philip Ullmann
More... 18 days ago
added FABS to test for issue #4364 (#9053)
tadhurst-cdd
More... 18 days ago
Performance improvement: Implement buffered reading for SDMolSupplier (#9010)
Raul Sofia
More... 27 days ago
Read SD property names till the last '>' (#9047)
Ricardo Rodriguez
More... 28 days ago
MolAlign: brace-init BestAlignmentParams in wrapper (#9042)
Yakov Pechersky
More... 29 days ago
Check for correctly sized propertylists to avoid dropping molecules (#8921)
Brian Kelley
More... 29 days ago
In verbose output, check that the query molecule exists before using it. (#9040)
David Cosgrove
More... 29 days ago
Allow molzip to position fragments when joining them (#9021)
Greg Landrum
More... 30 days ago
Fixes #9033 (#9036)
Greg Landrum
More... about 1 month ago
Fixes #9020 (#9025)
Greg Landrum
More... about 1 month ago
Improve POPCNT optimization flag handling (#9029)
wszqkzqk
More... about 1 month ago
Github9007 (#9022)
David Cosgrove
More... about 1 month ago
atropisomer bond atoms are checked explicitly for SP2 hybridization (#8974)
Yakov Pechersky
More... about 1 month ago
Allow spaces and special chars in SCSR fullname attrs (#8982)
tadhurst-cdd
More... about 1 month ago
Some more cleaning up in SMILES Writing (#8991)
Ricardo Rodriguez
More... about 1 month ago
Support serializing/deserializing FP generators to JSON (#9000)
Greg Landrum
More... about 1 month ago
Fixes #9014 (#9016)
Ricardo Rodriguez
More... about 2 months ago
move molzip to its own file (#9013)
Greg Landrum
More... about 2 months ago