Data for "Assembly of a bifurcated knot via sequence selective imine condensation"

In the following subdirectories are the input and outputs of cage and face analysis for: Published DOI: TBD Code: sca_cage_assembler (branch: spindles-production, with the code in directory spindles-production) NOTES: the naming convention differs from manuscript: manuscript tetra-aniline computational label 2022 manuscript label A 9 - D 8 E E 16 B F 5 A G 12 C H 3 D I 2 F computational labels are often preceded by `quad2_` or `cl1_quad2_` cage_library directory: _CS.json: information on all cages in the set of diastereomers - properties and whether they optimized successfully. C_NAME_optc.mol: optimized (at xTB level) structure of each cage. complex_library directory: contains the optimised structures of both complexes ligand_library directory: contains `_opt.mol` input ligand structures for cage construction topology_extraction directory: contains the input crystal structure and stko output for graph extraction