v0.1.0a13

What's Changed

• feat(python/tools/tm): assume full alignment when no user-alignment provided by @jnooree in #423
• feat(fmt/mol2): add option to omit substructure writing by @jnooree in #424
• build: cleanup stale coverage data before linking by @jnooree in #425
• refactor: split implementation files by @jnooree in #426
• build: cleanup more stale coverage data by @jnooree in #427
• build: switch to abseil lts version to use prebuilt abseil binaries if available by @jnooree in #429
• ci(gha): fix codeql build by @jnooree in #430
• build: enable downloading prebuilt absl binaries by @jnooree in #431
• feat(core/graph/vf2++): implement VF2++ algorithm by @jnooree in #432
• feat(python): log file/line in python by @jnooree in #436
• feat(fmt/pdb): don't guess in reader by @jnooree in #437
• feat(fmt/cif): implement CIF 1.1 parser by @jnooree in #438
• test(fmt): add fuzz test and fix various bugs by @jnooree in #441
• feat(scripts/fuzz): make fuzzer script configurable by @jnooree in #442
• feat(fmt/mmcif): implement mmCif parser by @jnooree in #444
• feat(python/fmt): add cif/mmcif interfaces by @jnooree in #445
• feat(python/fmt/cif): add utility function to convert DDL2 CIF to dict by @jnooree in #446
• fix(python/fmt/cif): pass internal reference to subobject and support inconsistent CIF files by @jnooree in #447

Full Changelog: v0.1.0a12...v0.1.0a13

v0.1.0a12

What's Changed

• chore(python): cleanup config files by @jnooree in #417
• build: build on macOS x86_64 by @jnooree in #419
• ci(gha): fix build on x86_64 by @jnooree in #420
• ci(gha): enable test on macos by @jnooree in #421
• chore: update project metadata by @jnooree in #422

Full Changelog: v0.1.0a11...v0.1.0a12

v0.1.0a11

What's Changed

• feat(tools/tm): implement TM-align algorithm by @jnooree in #414
• docs(tools/tm): fix documentation by @jnooree in #415
• feat(python/tools/tm): provide TM-align interface by @jnooree in #416

Full Changelog: v0.1.0a10...v0.1.0a11

v0.1.0a10

What's Changed

• feat(fmt/pdb): handle non-conforming PDB files better by @jnooree in #403
• fix(fmt/smiles): handle smiles chirality correctly by @jnooree in #406
• Revert "chore(deps): bump codecov/codecov-action from 4 to 5 in the ci-deps group" by @jnooree in #408
• feat(algo/crdgen): handle stereogenic centers correctly by @jnooree in #407
• feat(algo/crdgen): enforce planar geometry by @jnooree in #409
• build: set C++ standard with cmake by @jnooree in #410

Full Changelog: v0.1.0a9...v0.1.0a10

v0.1.0a9

What's Changed

• feat(core/geometry): align < 2 points gracefully by @jnooree in #398
• feat(core): rework stereochemistry interface by @jnooree in #399

Full Changelog: v0.1.0a8...v0.1.0a9

v0.1.0a8

What's Changed

• refactor(python/core): rework numpy-eigen information exchange by @jnooree in #394
• docs(python/core/geometry): fix typo by @jnooree in #395

Full Changelog: v0.1.0a7...v0.1.0a8

v0.1.0a7

What's Changed

• fix(algo/crdgen): handle edge cases more gracefully by @jnooree in #388
• feat(algo/optim/bfgs): implement BFGS algorithm by @jnooree in #389
• feat(core/geometry): add option to consider reflection in qcp algorithm by @jnooree in #390
• feat(python/core/geometry): expose geometry utility functions by @jnooree in #391

Full Changelog: v0.1.0a6.post2...v0.1.0a7

v0.1.0a6.post2

What's Changed

• build: rework versioning scheme by @jnooree in #387

Full Changelog: v0.1.0a6.post1...v0.1.0a6.post2

v0.1.0a6.post1

What's Changed

• build(python): include numpy as a build-time dependency (for type stubs) by @jnooree in #386

Full Changelog: v0.1.0a6...v0.1.0a6.post1

v0.1.0a6

What's Changed

• fix(algo/guess): improve guessing algorithm by @jnooree in #359
• fix(fmt/pdb): strip occupancy and tempfactor by @jnooree in #363
• fix(fmt/smi): write pyrrole-like structure as [nH] by @jnooree in #365
• fix(algo/guess): refine conflict resolving logic for heteroatoms by @jnooree in #366
• fix(algo/guess): retry without torsion check if conflict resolution fail by @jnooree in #367
• feat(algo/optim/lbfgsb): implement L-BFGS-B algorithm by @jnooree in #374
• feat(core/geometry): implement alignment algorithms by @jnooree in #378
• chore(dev): bump clang-tools version to v19 by @jnooree in #379
• refactor: update more to clang tools v19 by @jnooree in #380
• feat(algo/crdgen): implement basic DG coordinate generation routine by @jnooree in #381
• feat(python/algo/crdgen): expose coordinate generator by @jnooree in #385

Full Changelog: v0.1.0a5...v0.1.0a6