diff --git a/docs/NOMINATION_REPORT.md b/docs/NOMINATION_REPORT.md index 662a0f9a..e1e12693 100644 --- a/docs/NOMINATION_REPORT.md +++ b/docs/NOMINATION_REPORT.md @@ -7,6 +7,11 @@ **Config hash:** 79006c5f18f594c40564f27aea947bb581a5fde73f055789cecbb535489603da **Branch:** feat/phase4-lab-bridge +> **⚠ Historical record:** This report documents the pipeline as of 2026-06-27 (5 seed families, +> 89 candidates, pre-PRs #61–76). The pipeline has since been extended to 7 scaffold families +> and 100 synthesis candidates. For the current synthesis pool see `outputs/pilot_panel.md`, +> `outputs/synthesis_readiness_report.md`, and `outputs/presynth_qc_report.md`. + --- ## Abstract diff --git a/src/openamp_foundry/reports/external_predict.py b/src/openamp_foundry/reports/external_predict.py index 38cc25f4..a3058777 100644 --- a/src/openamp_foundry/reports/external_predict.py +++ b/src/openamp_foundry/reports/external_predict.py @@ -14,7 +14,8 @@ - AMPScanner v2: https://www.dveltri.com/ascan/v2/ascan.html - dbAMP 2.0: https://awi.cuhk.edu.cn/dbAMP/predict.php - AntiCP 2.0: https://webs.iiitd.edu.in/raghava/anticp2/ - - Macrel: https://macrel.readthedocs.io/ (command-line, pip install macrel) + - Macrel: https://big-data-biology.org/software/macrel (web server preferred; + v1.6.0 local CLI has a known ONNX scoring bug — see tool entry below) """ from __future__ import annotations @@ -59,18 +60,24 @@ ), }, { - "name": "Macrel (command-line)", + "name": "Macrel (web server preferred)", "url": "https://macrel.readthedocs.io/", "method": "Random Forest on 22 physicochemical + 8 predicted structural features; trained on DRAMP + UniProt", "input": ( - "pip install macrel; " - "macrel peptides -f pilot_panel.fasta --output macrel_out/ --log-file macrel.log" + "Submit FASTA to the Macrel web server at https://big-data-biology.org/software/macrel " + "OR use the command-line: pip install macrel; " + "macrel peptides -f pilot_panel.fasta --output macrel_out/ --log-file macrel.log --keep-negatives" ), - "positive_label": "AMP", + "positive_label": "AMP (is_AMP = True in output)", "note": ( - "Command-line tool — requires Python ≥ 3.7 and pip install. " - "Trained on DRAMP v2 (2019 version); reports AMP probability + hemolytic probability. " - "The hemolytic probability provides an independent selectivity estimate." + "IMPORTANT — Known issue with Macrel v1.6.0 local install: the ONNX model " + "outputs log-softmax scores (always ≤ 0; observed ~−0.8 to −0.05 on canonical AMPs) " + "rather than probabilities in [0, 1], but the code compares against threshold 0.5. " + "This causes ALL sequences to be classified as NAMP locally, including canonical AMPs " + "like magainin-2 and LL-37 (verified 2026-06-28). " + "Use the official Macrel web server (https://big-data-biology.org/software/macrel) " + "for reliable predictions. " + "Trained on DRAMP v2 (2019 metagenome AMPs); also reports hemolytic probability." ), }, ]