From 7ec2019fd1af4a3240267ab2fbafb0b63fa91df5 Mon Sep 17 00:00:00 2001
From: Aviv Rosenberg <aviv.rosenberg@gmail.com>
Date: Thu, 13 Jun 2024 23:11:48 +0300
Subject: [PATCH] collect-prec: add number of unmodelled residues as metadata
 columns

---
 src/pp5/collect.py | 7 +++++++
 1 file changed, 7 insertions(+)

diff --git a/src/pp5/collect.py b/src/pp5/collect.py
index 231786a..17e08e7 100644
--- a/src/pp5/collect.py
+++ b/src/pp5/collect.py
@@ -58,6 +58,7 @@
 COL_PDB_SOURCE = "pdb_source"
 COL_REJECTED_BY = "rejected_by"
 COL_NUM_ALTLOCS = "num_altlocs"
+COL_NUM_UNMODELLED = "num_unmodelled"
 
 COLLECTION_METADATA_FILENAME = "meta.json"
 ALL_STRUCTS_FILENAME = "meta-structs_all"
@@ -1145,6 +1146,12 @@ def _collect_single_structure(
                 COL_SEQ_LEN: seq_len,
                 COL_SEQ_GAPS: str.join(";", [f"{s}-{e}" for (s, e) in prec.seq_gaps]),
                 COL_NUM_ALTLOCS: prec.num_altlocs,
+                **{
+                    f"{COL_NUM_UNMODELLED}_{suffix}": n
+                    for n, suffix in zip(
+                        prec.num_unmodelled, ["nterm", "inter", "cterm"]
+                    )
+                },
                 COL_PDB_SOURCE: pdb_source,
                 **meta.as_dict(chain_id=chain_id, seq_to_str=True),
             }