Add new functions/methods to featurize module #330
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Hi @JaGeo, there seems to be some issue with coverage artificats not being generated and uploaded in CI, I have not been able to pinpoint the cause yet. Will check again in detail tomorrow. Leaving this as a comment only for my reference here. |
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Could be simply bug associated with a new release of pytest today. Will have to check downgrading it |
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@naik-aakash sure. Don't worry! |
issue was with upload artificats update ignoring hidden files from being uploaded. It should be fixed now in PR #331 |
| """ | ||
| atom1 = element(atom_pair[0]) | ||
| atom2 = element(atom_pair[1]) | ||
| return (atom1.atomic_weight * atom2.atomic_weight) / (atom1.atomic_weight + atom2.atomic_weight) |
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I think statistics here would also be interesting: min/max/mean etc
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You mean just the statistics for reduced masses of atom pairs, right? Or also atomic_weight-specific statistics?
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Instead of using the reduced mass, you could also order by min, mean, max in the bond
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I now inlcude the min, mean, max stats per bond type as per the suggestion
naik-aakash
changed the title
Closes #329
Changes