Returning the title and connection table of a molecule.

Hi all,

I am using MolImporter to parse a SDF file.

molimport = MolImporter.new(sdf_file)

 while !molimport.isEndReached

  mol = molimport.read

  props = (0..(mol.getPropertyCount - 1)).to_a.map{|i| mol.getPropertyKey(i)}

end

I have a few questions:

Given the molecule mol (as declared earlier)

- How can I print the connection table and atom listing (as displayed in the original SDF format).

- How can I find the title of the molecule? Meaning the name that appears at the very begining of the structure representation in the SDF file.

I would like to get these information even when the molecule is not valid.

PS: attached is an SDF file. (The 5th molecule is invalid).

Thank you very much.

Regards,

Yann

Hi,

- You can get the connection table (mol.getCtab()), but this is not the same as in the SDF file.

- mol.getName();

If the molecule is not valid, we cannot import it, so you cannot get any information about the it.

Best,

János