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65 Open 136 Closed
65 Open 136 Closed
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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
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