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seoklab
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nurikit
*The* fundamental software platform for chem- and bio-informatics
https://nurikit.readthedocs.io
Apache License 2.0
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feat(core): rework stereochemistry interface
#399
jnooree
closed
3 days ago
1
feat(core/geometry): align < 2 points gracefully
#398
jnooree
closed
6 days ago
1
chore(deps): bump third-party/googletest from `df1544b` to `1204d63`
#397
dependabot[bot]
closed
6 days ago
0
chore(deps): bump third-party/abseil-cpp from `07fff76` to `4b4f41e`
#396
dependabot[bot]
closed
6 days ago
0
docs(python/core/geometry): fix typo
#395
jnooree
closed
1 week ago
0
refactor(python/core): rework numpy-eigen information exchange
#394
jnooree
closed
1 week ago
1
chore(deps): bump third-party/abseil-cpp from `8c495b5` to `07fff76`
#393
dependabot[bot]
closed
1 week ago
0
[BUG] pybind array::ensure does not check for error
#392
jnooree
closed
1 week ago
0
feat(python/core/geometry): expose geometry utility functions
#391
jnooree
closed
2 weeks ago
1
feat(core/geometry): add option to consider reflection in qcp algorithm
#390
jnooree
closed
2 weeks ago
1
feat(algo/optim/bfgs): implement BFGS algorithm
#389
jnooree
closed
2 weeks ago
1
fix(algo/crdgen): handle edge cases more gracefully
#388
jnooree
closed
2 weeks ago
1
build: rework versioning scheme
#387
jnooree
closed
2 weeks ago
0
build(python): include numpy as a build-time dependency (for type stubs)
#386
jnooree
closed
2 weeks ago
0
feat(python/algo/crdgen): expose coordinate generator
#385
jnooree
closed
2 weeks ago
1
Add python interfaces to 3D coordinate generator
#384
jnooree
closed
2 weeks ago
0
chore(deps): bump third-party/googletest from `71815bb` to `df1544b`
#383
dependabot[bot]
closed
2 weeks ago
0
chore(deps): bump third-party/abseil-cpp from `40cab24` to `8c495b5`
#382
dependabot[bot]
closed
2 weeks ago
0
feat(algo/crdgen): implement basic DG coordinate generation routine
#381
jnooree
closed
2 weeks ago
1
refactor: update more to clang tools v19
#380
jnooree
closed
3 weeks ago
1
chore(dev): bump clang-tools version to v19
#379
jnooree
closed
3 weeks ago
1
feat(core/geometry): implement alignment algorithms
#378
jnooree
closed
3 weeks ago
1
Implement alignment algorithms
#377
jnooree
closed
3 weeks ago
0
chore(deps): bump pypa/cibuildwheel from 2.21.1 to 2.21.3 in the ci-deps group across 1 directory
#376
dependabot[bot]
closed
3 weeks ago
0
chore(deps): bump third-party/abseil-cpp from `c6b2735` to `40cab24`
#375
dependabot[bot]
closed
3 weeks ago
0
feat(algo/optim/lbfgsb): implement L-BFGS-B algorithm
#374
jnooree
closed
3 weeks ago
2
Implement L-BFGS-B algorithm
#373
jnooree
closed
3 weeks ago
0
chore(deps): pre-commit autoupdate
#372
pre-commit-ci[bot]
closed
3 weeks ago
0
chore(deps): bump pypa/cibuildwheel from 2.21.1 to 2.21.2 in the ci-deps group
#371
dependabot[bot]
closed
3 weeks ago
1
chore(deps): bump third-party/abseil-cpp from `c6b2735` to `03b8d6e`
#370
dependabot[bot]
closed
3 weeks ago
1
chore(deps): bump third-party/googletest from `6dae7eb` to `71815bb`
#369
dependabot[bot]
closed
3 weeks ago
0
chore(deps): bump third-party/abseil-cpp from `c0b9bd0` to `c6b2735`
#368
dependabot[bot]
closed
1 month ago
0
fix(algo/guess): retry without torsion check if conflict resolution fail
#367
jnooree
closed
1 month ago
1
fix(algo/guess): refine conflict resolving logic for heteroatoms
#366
jnooree
closed
1 month ago
1
fix(fmt/smi): write pyrrole-like structure as `[nH]`
#365
jnooree
closed
1 month ago
1
[BUG] smiles must write pyrrole-like structure as `[nH]`
#364
jnooree
closed
1 month ago
0
fix(fmt/pdb): strip occupancy and tempfactor
#363
jnooree
closed
1 month ago
1
[BUG] strip whitespaces from pdb atom attributes
#362
jnooree
closed
1 month ago
0
Generate conformers from 2D graph
#361
jnooree
closed
2 weeks ago
0
Support add hydrogens
#360
jnooree
opened
1 month ago
0
fix(algo/guess): improve guessing algorithm
#359
jnooree
closed
1 month ago
1
[BUG] incorrect atom/bond type detection
#358
jnooree
closed
1 month ago
0
chore(deps): bump the ci-deps group across 1 directory with 2 updates
#357
dependabot[bot]
closed
1 month ago
0
chore(deps): bump third-party/googletest from `0953a17` to `6dae7eb`
#356
dependabot[bot]
closed
1 month ago
0
chore(deps): bump third-party/abseil-cpp from `67d1260` to `c0b9bd0`
#355
dependabot[bot]
closed
1 month ago
0
TypeError: to_mol2(): incompatible function arguments.
#353
hakjean-kim
closed
1 month ago
1
chore(deps): bump third-party/abseil-cpp from `67d1260` to `f7c22f5`
#352
dependabot[bot]
closed
1 month ago
1
chore(deps): bump the ci-deps group with 2 updates
#351
dependabot[bot]
closed
1 month ago
1
chore(deps): bump third-party/abseil-cpp from `93ac3a4` to `67d1260`
#350
dependabot[bot]
closed
2 months ago
0
chore(deps): bump third-party/googletest from `33af80a` to `0953a17`
#349
dependabot[bot]
closed
2 months ago
0
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