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add some smallish test data #1

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UnixJunkie opened this issue Dec 20, 2022 · 3 comments
Open

add some smallish test data #1

UnixJunkie opened this issue Dec 20, 2022 · 3 comments
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documentation Improvements or additions to documentation prio-01

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  • a small ligands dataset
  • a pair of binding sites
  • example commands showing how to use those
@UnixJunkie UnixJunkie self-assigned this Dec 20, 2022
@UnixJunkie UnixJunkie added documentation Improvements or additions to documentation prio-01 labels Dec 20, 2022
@UnixJunkie UnixJunkie mentioned this issue Dec 20, 2022
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@UnixJunkie
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  • how to project a molecules in the ph4 points space
  • how to compare two molecules/many
  • how to compare two BSs/many

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e.g. how to extract ph4 points from a molecule in SDF format; e.g. example usage of the right python script

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put more doc in README.md.
Also put link to published paper.

@UnixJunkie UnixJunkie mentioned this issue Nov 6, 2024
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