cheminfo / cheminfo/ocl-cache

structures with multiple fragments

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#6 2 comments 0 reactions 1 assignee Claimed by @RicardoSilvestr View on GitHub
bug
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TypeScript
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Description

It appears that we overlooked the fact that structures can consist of multiple fragments. When this occurs, both atoms and unsaturations are included within the mfInfo.parts property as an array that contains the corresponding information for each fragment.

Given that atoms are stored as text data, I created a workaround by converting an array of atoms (e.g., [{atoms1},{atoms2}]) into a string. However, the issue with unsaturations, which are stored as integers, presents a more significant challenge. Currently, the highest value of all fragments is being used (as of 20.03.23), but this is not a permanent solution.

We need to find a more comprehensive solution that addresses the unsaturation problem.

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