From bf427cb1d8ed8f43cb0b8e03ba8cc9b2f3aefbab Mon Sep 17 00:00:00 2001
From: Xavier Robin <xavalias-github@xavier.robin.name>
Date: Thu, 1 Jun 2023 18:58:17 +0200
Subject: [PATCH] feat: detect version and print useful message if unsupported
---
modules/io/src/mol/sdf_reader.cc | 5 +++++
1 file changed, 5 insertions(+)
diff --git a/modules/io/src/mol/sdf_reader.cc b/modules/io/src/mol/sdf_reader.cc
index 9c832e6ae..3c28e279c 100644
--- a/modules/io/src/mol/sdf_reader.cc
+++ b/modules/io/src/mol/sdf_reader.cc
@@ -159,6 +159,11 @@ void SDFReader::ParseAndAddHeader(const String& line, int line_num,
break;
case 4: // counts line
{
+ String version_str=line.substr(34, 5);
+ if (version_str != "V2000") {
+ String msg="Unsupported SDF version: %s.";
+ throw IOException(str(format(msg) % version_str));
+ }
String s_anum=line.substr(0,3);
try {
atom_count_=boost::lexical_cast<int>(boost::trim_copy(s_anum));
--
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