[go: up one dir, main page]
Skip to content

Issues: lukasturcani/stk

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

65 Open 136 Closed
65 Open 136 Closed
Author
Filter by author
Loading
Label
Filter by label
Loading
Use alt + click/return to exclude labels
or ⇧ + click/return for logical OR
Projects
Filter by project
Loading
Milestones
Filter by milestone
Loading
Assignee
Filter by who’s assigned
Sort
Sort by
Newest Oldest Most commented Least commented Recently updated Least recently updated Best match
Most reactions
👍 👎 😄 🎉 😕 ❤️ 🚀 👀

Issues list

New rdkit smiles notation for metal-centre stereochemistry could be useful for building block preparation enhancement New feature or request
#533 opened Oct 1, 2024 by andrewtarzia
2
Macrocycle topology graph does not handle symmetry, small building blocks well bug Something isn't working
#532 opened Sep 5, 2024 by andrewtarzia
Position matrix size does not need to match number of atoms (it can be greater)
#528 opened Apr 30, 2024 by andrewtarzia
4
Improve the vertex positions in cage topology graphs
#496 opened Jun 29, 2023 by andrewtarzia
@andrewtarzia
1
get_building_blocks may need to return BuildingBlock instances
#493 opened Jun 23, 2023 by lukasturcani
Add support for atomlite
#487 opened May 31, 2023 by lukasturcani
Get lattice parameters of MOF
#483 opened Mar 31, 2023 by KP-303
5
Make a new set of topology graphs which use other construction libraries
#482 opened Mar 8, 2023 by lukasturcani
Users need to be able to set core atoms in buliding blocks
#475 opened Nov 16, 2022 by lukasturcani
Include vertex_alignments keyword for metal_complex topology graphs. enhancement New feature or request
#472 opened Oct 16, 2022 by andrewtarzia
1
Provide orientation options to Macrocycles for whether a building block points in/out enhancement New feature or request
#471 opened Sep 30, 2022 by andrewtarzia
3
A new topology graph type for cavitands enhancement New feature or request
#470 opened Sep 28, 2022 by andrewtarzia
Add except statements for recurring issues in construction
#463 opened Aug 10, 2022 by andrewtarzia
All error occuring during construction should report either vertex or building block id (or both, as relevant) in Traceback
#462 opened Jul 4, 2022 by andrewtarzia
1
Improve cell handling in PeriodicCollapser.
#461 opened Jul 1, 2022 by andrewtarzia
Handling stereochemistry in stk BuildingBlocks
#457 opened Jun 16, 2022 by andrewtarzia
simply get_building_blocks in EA example
#456 opened Jun 10, 2022 by lukasturcani
A good example of changing bond orders with reaction factories is missing.
#453 opened Jun 1, 2022 by andrewtarzia
Idea for a visualisation of topologies in docs and for topology generation
#431 opened Apr 12, 2022 by andrewtarzia
Build a MOF with given building blocks (metal and linkers)
#421 opened Jan 27, 2022 by ClinicalAI
7
Creating an API for optimising EA parameters
#416 opened Jan 17, 2022 by stevenkbennett
Give example of subclassing MoleculeRecord
#415 opened Jan 12, 2022 by lukasturcani
Add documentation about ordering of _vertex_prototypes and _edge_prototypes
#406 opened Oct 26, 2021 by andrewtarzia
Problem loading aromatic SMILES or kekulized molecules with RDKit
#396 opened Sep 20, 2021 by stevenkbennett
3
Support adding to multiple value collections
#395 opened Sep 1, 2021 by lukasturcani
ProTip! Follow long discussions with comments:>50.