Add getting started docs#163
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IAlibay
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IAlibay
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Thanks, this looks good!
Two small things but I'm approving early.
| from lomap import LomapAtomMapper | ||
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| mapper = LomapAtomMapper() | ||
| mappings = list(mapper.suggest_mappings(ligands[0], ligands[1])) |
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[nit] can you maybe just add an inline comment above with something along the lines of suggest_mappings is a generator so we call list to get all the possible mappings.
| from lomap import default_lomap_score | ||
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| score = default_lomap_score(mapping) | ||
| print(f"{score:.3f}") |
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[nit] the score for this mapping is really low so it might be surprising to someone following these instructions.
Could you maybe add a comment just below about how the score is ~ 0.095, which is expected for these two ligands (it's not immediately clear to me why - might be trying to do some ring breaking or a methyl to ring transformation?).
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Yes, this is a ring breaking transformation. Will add this.
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Thanks so much @hannahbaumann ! |
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Fixes #51