The "fixHydrogenIsotopes" method in the MDLV2000 reader does not set the atomic number of the isotopes (D, T). In the reader, the atom number is set for all other atoms that are not pseudo atoms. I have provided additional arguments in the constructor to fix this issue. There might be a more elegant solution to the problem but I could not find the correct factory method to configure the isotopes based on the mass number and element symbol only.
Log in to post a comment.