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Update of README.md Summary needed #90

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mvkrier opened this issue Feb 17, 2023 · 2 comments
Open

Update of README.md Summary needed #90

mvkrier opened this issue Feb 17, 2023 · 2 comments

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@mvkrier
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mvkrier commented Feb 17, 2023

I've found a difference in the Summary table of the README.md and the actual numbers of ligands in the ligands.yml.
Could we document better where we omit ligands for a target in comparison to the original publication and what the reason is?
May I suggest an additional tag for the number in the targets.yml file which could then be fed into the README.md Summary table?
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@davidlmobley
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Seems to also related to #91 which documents what happened to CMET.

Presumably these mark the change in philosophy from "hand curated poses" to "poses generate by re-docking"; apparently the procedure being applied in the re-docking case is to drop compounds that don't dock (?) though it would be nice to see this documented here.

@davidlmobley
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Maybe the table in the README.md should be auto-generated from what's deposited here?

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@davidlmobley @mvkrier