diff --git a/modules/io/src/mol/sdf_writer.cc b/modules/io/src/mol/sdf_writer.cc index 21e168be12acb3593589927936ca9a2eddd43680..c0241211ab8c2ecf0421b2487dcfb4ae19bb518e 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;