From a9c20ae99df38e4cd54866779b528711a12c7620 Mon Sep 17 00:00:00 2001
From: Xavier Robin <xavier.robin@unibas.ch>
Date: Wed, 6 Sep 2023 15:09:59 +0200
Subject: [PATCH] doc: leave a comment about writing charges
---
modules/io/src/mol/sdf_writer.cc | 2 ++
1 file changed, 2 insertions(+)
diff --git a/modules/io/src/mol/sdf_writer.cc b/modules/io/src/mol/sdf_writer.cc
index 21e168be1..c0241211a 100644
--- a/modules/io/src/mol/sdf_writer.cc
+++ b/modules/io/src/mol/sdf_writer.cc
@@ -83,6 +83,8 @@ namespace {
else if (abs(chg) > 3) {
String msg = "SDF format only supports charges from -3 to +3, not %g";
throw IOException(str(format(msg) % chg));
+ // This is not entirely true. We could implement "M CHG" lines with
+ // support from -15 to +15. Or switch to V3000.
}
else {
Real chg_sdf = 4 - chg;
--
GitLab