Closed manuelpastor closed 4 years ago
When the empty molecule looks like this:
EMPTY MOL
0 0 0 0 0 0 0 0 0 0999 V2000 M END $$$$
RDKit supplier has a non-deterministic behaviour. If supplier len has been checked, the SDFile is split correctly but if len has not been called, the supplier merges the empty molecule with the next one
It was fixed in idata, but also in sdfileutils (by forcing the len call in count_mols) and in md_computation by checking if the mols has a zero heavy atoms count
When an SDFile contains an empty molecule it generates import problems
1-mixed.zip