Comment line for xyz file generation

[pultar]

I wanted to save some conformers as xyz file and save some associated information (e.g. MMFF94 energy) in the comment line. Is there an overloaded function I have overlooked? I found this function:

rdkit/Code/GraphMol/FileParsers/XYZFileWriter.cpp

Line 46 in 1153208

void MolToXYZFile(const ROMol& mol, const std::string& fName, int confId) {

in which the comment line is skipped:

rdkit/Code/GraphMol/FileParsers/XYZFileWriter.cpp

Line 35 in 1153208

ss << '\n';

Let me know if that's of interest to other users, I would implement the feature in a PR.