Added molecule_to_query, a function to create SMARTS that do not add implicit H similar to what's used in opisomorph in openbabel.
Calling molecule_to_smiles with e.g. an indole will add a hydrogen on the nitrogen, no matter if the h was stated explicitly or not in the input. This will pose problems in match_substruct, leading to substituted compounds not found when doing a search with a bare indole in e.g. MOL-file format.
This change adds molecule_to_query that uses a functionality in OB that will turn off this behavior when the out option "h" is added together with a parameter (this is used in opisomorph).
Added molecule_to_query, a function to create SMARTS that do not add implicit H similar to what's used in opisomorph in openbabel. Calling molecule_to_smiles with e.g. an indole will add a hydrogen on the nitrogen, no matter if the h was stated explicitly or not in the input. This will pose problems in match_substruct, leading to substituted compounds not found when doing a search with a bare indole in e.g. MOL-file format. This change adds molecule_to_query that uses a functionality in OB that will turn off this behavior when the out option "h" is added together with a parameter (this is used in opisomorph).
With this change added, calling the SQL statement
will return