marrink-lab / polyply_1.0

Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates
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Fix/380 #381

Closed fgrunewald closed 1 month ago

fgrunewald commented 1 month ago

fixes some issues with the graph hashing that occur when using templates. There was a conflict between using graph hashes or residue names as keys for the volumes and templates. With this PR we use graph_hashes in all cases. The only dodgy thing is that internally in GenerateTemplates templates are first graphs then the coordinate dicts. This will be fixed with the new template backmapping scheme anyway.