Issues

• Move image hosting from imgur to avoid location issues.

  lukasturcani/stk#554 · Filter by author andrewtarzia opened on Sep 11, 2026

• Latest version of rdkit (2026_03_1 (Q1 2026)) does not write/save/handle (unsure where) the implicit H atoms in stk molecules

  bug
  lukasturcani/stk#552 · Filter by author andrewtarzia opened on Apr 23, 2026
  

• Make UnaligningVertex in metal_complex accessible.

  lukasturcani/stk#550 · Filter by author andrewtarzia opened on Jan 16, 2026

• Add a new cluster:

  lukasturcani/stk#539 · Filter by author andrewtarzia opened on Jun 24, 2025
  

• New rdkit smiles notation for metal-centre stereochemistry could be useful for building block preparation

  enhancement
  lukasturcani/stk#533 · Filter by author andrewtarzia opened on Oct 1, 2024
  3

• Macrocycle topology graph does not handle symmetry, small building blocks well

  bug
  lukasturcani/stk#532 · Filter by author andrewtarzia opened on Sep 5, 2024

• Position matrix size does not need to match number of atoms (it can be greater)

  lukasturcani/stk#528 · Filter by author andrewtarzia opened on Apr 30, 2024
  4

• Improve the vertex positions in cage topology graphs

  lukasturcani/stk#496 · Filter by author andrewtarzia opened on Jun 29, 2023
  1

  

• get_building_blocks may need to return BuildingBlock instances

  lukasturcani/stk#493 · Filter by author lukasturcani opened on Jun 23, 2023

• Add support for atomlite

  lukasturcani/stk#487 · Filter by author lukasturcani opened on May 31, 2023
  1

• Get lattice parameters of MOF

  lukasturcani/stk#483 · Filter by author KP-303 opened on Mar 31, 2023
  5

• Make a new set of topology graphs which use other construction libraries

  lukasturcani/stk#482 · Filter by author lukasturcani opened on Mar 8, 2023

• Users need to be able to set core atoms in buliding blocks

  lukasturcani/stk#475 · Filter by author lukasturcani opened on Nov 16, 2022

• Include vertex_alignments keyword for metal_complex topology graphs.

  enhancement
  lukasturcani/stk#472 · Filter by author andrewtarzia opened on Oct 16, 2022
  1

• Provide orientation options to Macrocycles for whether a building block points in/out

  enhancement
  lukasturcani/stk#471 · Filter by author andrewtarzia opened on Sep 30, 2022
  3

• A new topology graph type for cavitands

  enhancement
  lukasturcani/stk#470 · Filter by author andrewtarzia opened on Sep 28, 2022

• Add except statements for recurring issues in construction

  lukasturcani/stk#463 · Filter by author andrewtarzia opened on Aug 10, 2022

• All error occuring during construction should report either vertex or building block id (or both, as relevant) in Traceback

  lukasturcani/stk#462 · Filter by author andrewtarzia opened on Jul 4, 2022
  1

• Improve cell handling in PeriodicCollapser.

  lukasturcani/stk#461 · Filter by author andrewtarzia opened on Jul 1, 2022

• Handling stereochemistry in stk BuildingBlocks

  lukasturcani/stk#457 · Filter by author andrewtarzia opened on Jun 16, 2022

• simply get_building_blocks in EA example

  lukasturcani/stk#456 · Filter by author lukasturcani opened on Jun 10, 2022

• A good example of changing bond orders with reaction factories is missing.

  lukasturcani/stk#453 · Filter by author andrewtarzia opened on Jun 1, 2022

• Idea for a visualisation of topologies in docs and for topology generation

  lukasturcani/stk#431 · Filter by author andrewtarzia opened on Apr 12, 2022

• Build a MOF with given building blocks (metal and linkers)

  lukasturcani/stk#421 · Filter by author ClinicalAI opened on Jan 27, 2022
  7

• Creating an API for optimising EA parameters

  lukasturcani/stk#416 · Filter by author stevenkbennett opened on Jan 17, 2022