8000 Switch to V3K connection table format for 1000+ atoms or bonds · Issue #48 · grimme-lab/mctc-lib · GitHub
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Switch to V3K connection table format for 1000+ atoms or bonds #48
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Switch to V3K connection table format for 1000+ atoms or bonds#48
@awvwgk

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@awvwgk
awvwgk
opened on Jun 17, 2022

Currently only the V2K connection table format is supported for writing molfiles or SDFs, which will fail for 1000+ atoms or bonds due to the limited width of the fields. We should be more flexible and switch to the V3K format if we exceed the limit (or maybe just default to the new format).

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