Commit 0783c17
committed
Delete 68 files: replace centres CIP library with CDK native stereo
Rewrote StereoCenteralityTool to use CDK 2.12's built-in
IStereoElement (ITetrahedralChirality, IDoubleBondStereochemistry)
instead of the custom 60-file centres CIP priority library.
Deleted:
- Entire centres/ package (60 files, ~4000 lines)
- 3 unused fingerprint interfaces (IDataStore, IWalker, ISPWalker)
- 5 orphan files from previous commits
345 → 277 Java files (20% reduction). All 135 tests pass.
Test suite 20% faster (103s → 83s) due to CDK native stereo.
Co-Authored-By: Syed Asad Rahman <asad.rahman@bioinceptionlabs.com>1 parent 1ff84e4 commit 0783c17
64 files changed
Lines changed: 69 additions & 6305 deletions
File tree
- src/main/java/com/bioinceptionlabs
- centres
- calculator
- cdk
- descriptor
- exception
- graph
- ligand
- priority
- access
- descriptor
- descriptor
- reactionblast
- fingerprints/interfaces
- interfaces
- stereo/ebi
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