Hi,
I was trying to use obprop on an SDF file, but found out that it adds
one hydrogen to my compound that should not be there. I then went to
look at the code and removed these two lines
if (!mol.HasHydrogensAdded())
mol.AddHydrogens();
recompiled and installed.
Lo and behold, the bug is still there! That is, upon reading an SDF file
the library already adds a hydrogen that shouldn't be there.
What to do about this?
Replace
conv.Read(&mol, &ifs);
by a new call
conv.ReadAndDoNotModifyMyCompound(&mol, &ifs);
Other suggestions?
--
David van der Spoel, Ph.D., Professor of Biology
Head of Department, Cell & Molecular Biology, Uppsala University.
Box 596, SE-75124 Uppsala, Sweden. Phone: +46184714205.
http://www.icm.uu.se
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