Conversion from MOL to CDXML fails for CHEMBL69710

kienerj / pycdxml

Tools to automatically convert and proccess cdx and cdxml files in python

GNU General Public License v3.0

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Conversion from MOL to CDXML fails for CHEMBL69710 #24

Closed baoilleach closed 1 year ago

baoilleach commented 1 year ago

The CHEMBL entry for LiCl triggers an error: CHEMBL69710.mol.txt

  doc = cdxml_converter.mol_to_document(mol)
  File "...\pycdxml\pycdxml\cdxml_converter\rdkit_chemdraw.py", line 97, in mol_to_document
    p = str(atom_coords[idx][0]) + " " + str(atom_coords[idx][1])
IndexError: index 1 is out of bounds for axis 0 with size 1

kienerj commented 1 year ago

Duplicate of #19