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lukasturcani
/
stk
A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.
https://stk.readthedocs.io/
MIT License
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Update deps
#534
lukasturcani
closed
1 day ago
0
New rdkit smiles notation for metal-centre stereochemistry could be useful for building block preparation
#533
andrewtarzia
opened
3 days ago
0
Macrocycle topology graph does not handle symmetry, small building blocks well
#532
andrewtarzia
opened
4 weeks ago
0
Avoid rdkit sanitization error
#531
TimoSommer
closed
1 month ago
5
AttributeError: module 'stk' has no attribute 'small'
#530
wangyingyu1993
closed
2 months ago
2
Addition of the MOFs core M6L8L12
#529
iribirii
closed
1 month ago
13
Position matrix size does not need to match number of atoms (it can be greater)
#528
andrewtarzia
opened
5 months ago
4
Small fixes and typing
#527
andrewtarzia
closed
6 months ago
0
Fix complex
#526
lukasturcani
closed
7 months ago
0
Update position matrices after bump in mchammer and spindry.
#525
andrewtarzia
closed
7 months ago
0
Handle bad deduplication in stk.host_guest.Complex
#524
andrewtarzia
closed
7 months ago
1
Type hinting and doc updating in tests
#523
andrewtarzia
closed
7 months ago
2
Update action with 2FA.
#522
andrewtarzia
closed
7 months ago
0
Add more detailed exception message for bad topology graph
#521
andrewtarzia
closed
7 months ago
0
Fix readme
#520
lukasturcani
closed
9 months ago
0
Fix index.rst.
#519
andrewtarzia
closed
10 months ago
0
FG representation in building blocks now shows as the factory class, not the resulting functional groups.
#518
andrewtarzia
closed
7 months ago
0
This PR will be a mix and match of small changes to docs and code with some fixes.
#517
andrewtarzia
closed
10 months ago
0
Add `scale` parameter to topology graph initialisation
#516
andrewtarzia
closed
11 months ago
1
Allow `pathlib.Path` in initialisers
#515
andrewtarzia
closed
10 months ago
0
Add Guest to side bar in docs under Complex in host_guest
#514
andrewtarzia
closed
10 months ago
0
Add vertex positions argument to cage topologies.
#513
andrewtarzia
closed
1 year ago
2
Add core-arm based topology graph
#512
andrewtarzia
closed
1 year ago
3
Add getter for vertex alignments
#511
lukasturcani
closed
1 year ago
0
Remove unnecessary pip install
#510
lukasturcani
closed
1 year ago
0
Refactor
#509
lukasturcani
closed
1 year ago
0
Update docs
#508
andrewtarzia
closed
1 year ago
0
Add type hints
#507
lukasturcani
closed
1 year ago
0
Changes
#506
lukasturcani
closed
1 year ago
0
Debug workflow
#505
lukasturcani
closed
1 year ago
0
Add debug pip freeze
#504
lukasturcani
closed
1 year ago
0
Update workflow
#503
lukasturcani
closed
1 year ago
0
Fix readme
#502
lukasturcani
closed
1 year ago
0
Fix workflow
#501
lukasturcani
closed
1 year ago
0
Update install instructions
#500
lukasturcani
closed
1 year ago
0
Fix warnings
#499
lukasturcani
closed
1 year ago
0
Fitness functions use MoleculeRecord
#498
lukasturcani
closed
1 year ago
0
Add a mongo command
#497
lukasturcani
closed
1 year ago
0
Improve the vertex positions in cage topology graphs
#496
andrewtarzia
opened
1 year ago
1
Update generic structures for topology graphs using single atom representations.
#495
andrewtarzia
closed
1 year ago
9
Fix links
#494
lukasturcani
closed
11 months ago
4
`get_building_blocks` may need to return `BuildingBlock` instances
#493
lukasturcani
opened
1 year ago
0
Doc improvements
#492
lukasturcani
closed
1 year ago
0
Update README papers.
#491
andrewtarzia
closed
1 year ago
0
Use rtd theme
#490
lukasturcani
closed
1 year ago
0
Update pyproject
#489
lukasturcani
closed
1 year ago
0
Change code structure
#488
lukasturcani
closed
1 year ago
0
Add support for atomlite
#487
lukasturcani
opened
1 year ago
0
Change checks
#486
lukasturcani
closed
1 year ago
0
Update discord link
#485
lukasturcani
closed
1 year ago
0
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