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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
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
get_building_blocks
may need to return BuildingBlock
instances
#493
opened Jun 23, 2023 by
lukasturcani
Make a new set of topology graphs which use other construction libraries
#482
opened Mar 8, 2023 by
lukasturcani
Include vertex_alignments keyword for metal_complex topology graphs.
enhancement
New feature or request
#472
opened Oct 16, 2022 by
andrewtarzia
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
A new topology graph type for cavitands
enhancement
New feature or request
#470
opened Sep 28, 2022 by
andrewtarzia
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
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
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