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Make a new set of topology graphs which use other construction libraries #482

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lukasturcani opened this issue Mar 8, 2023 · 0 comments
Open

Make a new set of topology graphs which use other construction libraries #482

lukasturcani opened this issue Mar 8, 2023 · 0 comments

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@lukasturcani
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lukasturcani commented Mar 8, 2023 •
edited

Probably make a new repository / python package stk-autgrafs or add an optional dependency

https://github.com/DCoupry/autografs

The topology graphs will not use the default implementation of construct() but instead have an implementation that just
calls autografs internally

This idea can be re-used for all sorts of other molecular - construction packages providing easy integration and structures for our users
@lukasturcani lukasturcani changed the title Make a new set of topology graphs which use https://github.com/DCoupry/autografs Make a new set of topology graphs which use other construction libraries Mar 8, 2023
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