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Add .mol2 writer #856

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chrisjonesBSU opened this issue Oct 3, 2024 · 4 comments
Open

Add .mol2 writer #856

chrisjonesBSU opened this issue Oct 3, 2024 · 4 comments
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conversions conversions of GMSO to and from other format good first issue Good for newcomers

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@chrisjonesBSU
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We currently have a mol2 reader, but not a writer. We should include a writer as well for consistency with the other formats in gmso.formats. This will also allow us to use GMSO as the backend for writing mol2 files from mBuild.

@chrisjonesBSU chrisjonesBSU added good first issue Good for newcomers conversions conversions of GMSO to and from other format labels Oct 3, 2024
@CalCraven
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Other readers that we might want to consider are: GROMACS top files, HOOMD GSD files.

@CalCraven
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@chrisjonesBSU
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That link seems to be broken. Maybe this would work instead

https://chemicbook.com/2021/02/20/mol2-file-format-explained-for-beginners-part-2.html

@CalCraven
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https://zhanggroup.org/DockRMSD/mol2.pdf This one is decent too. Unfortunately these are not necessary stable links in general since they're hosted by individuals. Thanks for noting this @chrisjonesBSU

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Labels
conversions conversions of GMSO to and from other format good first issue Good for newcomers
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