From 635f5f2c3675e49353e1c88f6e897d8b8413eded Mon Sep 17 00:00:00 2001
From: Xavier Robin <xavalias-github@xavier.robin.name>
Date: Mon, 13 May 2024 17:20:13 +0200
Subject: [PATCH] fix: set is_ligand based on entity.type
Previously this was based on the absence of seqres and not being a
water, which was quite convoluted and made reading of seqres required.
---
modules/io/src/mol/mmcif_reader.cc | 4 +---
1 file changed, 1 insertion(+), 3 deletions(-)
diff --git a/modules/io/src/mol/mmcif_reader.cc b/modules/io/src/mol/mmcif_reader.cc
index ae2bf5f2b..6ad799100 100644
--- a/modules/io/src/mol/mmcif_reader.cc
+++ b/modules/io/src/mol/mmcif_reader.cc
@@ -1949,9 +1949,7 @@ void MMCifReader::OnEndData()
pdb_auth_chain_name = css->first.GetStringProp("pdb_auth_chain_name");
info_.AddMMCifPDBChainTr(css->first.GetName(), pdb_auth_chain_name);
info_.AddPDBMMCifChainTr(pdb_auth_chain_name, css->first.GetName());
- } else if (edm_it->second.type!=mol::CHAINTYPE_WATER) {
- // mark everything that doesn't have SEQRES and isn't of type
- // water as ligand
+ } else if (edm_it->second.entity_type=="non-polymer") {
mol::ChainHandle chain=css->first;
mol::ResidueHandleList residues=chain.GetResidueList();
for (mol::ResidueHandleList::iterator
--
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