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Analyzed about 21 hours ago. based on code collected 2 days ago.

Commit Message	Contributor	Files Modified	Lines Added	Lines Removed	Code Location	Date
Nov 28, 2024 — Nov 28, 2025 Showing page 2 of 11 Search / Filter on:
Merge pull request #1234 from JonasSchaub/descriptor-parallelisation	John Mayfield	More...				2 months ago
a bit of refactoring and linting in the ALogPDescriptor class	Jonas Schaub	More...				2 months ago
a bit of refactoring in the ALogPDescriptor class	Jonas Schaub	More...				2 months ago
a bit of code formatting and refactoring	Jonas Schaub	More...				2 months ago
makes SmallRingDescriptor threadsafe	Jonas Schaub	More...				2 months ago
makes ALogPDescriptor threadsafe	Jonas Schaub	More...				2 months ago
makes Wiener numbers descriptor threadsafe	Jonas Schaub	More...				2 months ago
Fix the terse SGroup test	John Mayfield	More...				2 months ago
Fix tests and cleanup CXSMILES output.	John Mayfield	More...				2 months ago
Allow terse SRU sgroups	John Mayfield	More...				2 months ago
Some extra test cases	John Mayfield	More...				2 months ago
Make sure when xbonds are specified they get added to the Sgroup	John Mayfield	More...				2 months ago
Fix an issue in SvgDrawVisitor which caused brackets not be drawn.	John Mayfield	More...				2 months ago
switching to big integers to lift the upper limit of 31 splittable Bonds per fragmentation	ToLeWeiss	More...				2 months ago
Fix a failing test, the force field configurator needs ring flags clearing.	John Mayfield	More...				2 months ago
Handle Link Nodes in CXSMILES	John Mayfield	More...				2 months ago
Simplify the SybylAtomTypeMatcherTest. - Don't need the abstract super class - Avoiding reading Mol2 files (use direct input)	John Mayfield	More...				3 months ago
Move around some XML config files.	John Mayfield	More...				3 months ago
Remove XYZ reader from this test, we don't need to the full mol to isolate what is actually being asserted on.	John Mayfield	More...				3 months ago
Move the atom type aware saturation check to cdk-legacy, this is replaced by Kekulisation which is (a) the more standard naming and (b) uses a much more efficient algorithm.	John Mayfield	More...				3 months ago
Move the CDK AtomType Repos File test and fix the PDB one and the PubChem ASN reader.	John Mayfield	More...				3 months ago
Replace import of CMLReader with direct molecule creation. Bug 1014344 (https://sourceforge.net/p/cdk/bugs/231/) is testing CML round tripping so I've moved it there and switch it so CML depends on SMILES (test) rather than the other way around.	John Mayfield	More...				3 months ago
Avoid depending on the HinReader and create the molecule directly.	John Mayfield	More...				3 months ago
Merge pull request #1225 from JonasSchaub/sugar-detection-utility	John Mayfield	More...				3 months ago
introduce processCarriers hook in AbstractStereo to allow subclasses to process carriers; move carrier swap logic from DoubleBondStereochemistry::create to overridden DoubleBondStereochemistry::processCarriers method	Uli	More...				3 months ago
fix carrier consistency in DoubleBondStereochemistry::create; add tests for strict carrier swap behavior in DoubleBondStereochemistry::create; change DoubleBondStereochemistry::testMap_Map_Map to reflect changes in DoubleBondStereochemistry::create	Uli	More...				3 months ago
adds the Sugar Detection Utility and fixes a few things in the Sugar Removal Utility	Jonas Schaub	More...				3 months ago
Do not sett rootAttachmentPoints if null.	John Mayfield	More...				3 months ago
Do not explicitly store the attachment atoms, instead we infer this from the explicit attachment points (wiggly crossed line).	John Mayfield	More...				3 months ago
When reading/writing RGroup queries we add on/trim explicit attachment points (wavy line across bond).	John Mayfield	More...				3 months ago

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