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chore(validation-output): add gt3 fragment export

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Track refreshed validation outputs and add a filtered fragment
library export that retains only side-chain fragments with more
than 3 heavy atoms.
This commit is contained in:
lingyuzeng
2026-03-19 21:20:56 +08:00
parent 46a438dd36
commit f6bf9e85a3
5 changed files with 17345 additions and 1115 deletions
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31
validation_output/summary_statistics.json
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@@ -1,24 +1,23 @@
{
"total_molecules": 1097,
"total_molecules": 11036,
"by_classification": {
"non_standard_macrocycle": 617,
"standard_macrolactone": 459,
"not_macrolactone": 21
"non_standard_macrocycle": 6336,
"standard_macrolactone": 4482,
"not_macrolactone": 218
},
"by_ring_size": {
"14.0": 301,
"16.0": 187,
"15.0": 161,
"12.0": 141,
"19.0": 85,
"18.0": 80,
"13.0": 67,
"20.0": 24,
"17.0": 19
"14.0": 3017,
"16.0": 1879,
"15.0": 1613,
"12.0": 1419,
"19.0": 855,
"18.0": 809,
"13.0": 679,
"20.0": 243,
"17.0": 196
},
"by_status": {
"skipped": 638,
"success": 367,
"failed": 92
"skipped": 6554,
"success": 4482
}
}