You signed in with another tab or window. Reload to refresh your session.You signed out in another tab or window. Reload to refresh your session.You switched accounts on another tab or window. Reload to refresh your session.Dismiss alert
Currently, nn_distance.py gets the compound INCHIKEY from Node Normalizer, then checks MolePro to retrieve SMILES. The problem is that it is impossible to go from INCHIKEY to SMILES (INCHI keys are hashed values of fixed length), so if a given INCHIKEY is not found in MolePro, you cannot get the structure.
I suggest (and will work on) a backup plan to get SMILES when a compound cannot be found in MolePro. Maybe checking PubChem or CHEBI for compound SMILES.
The text was updated successfully, but these errors were encountered:
Currently, nn_distance.py gets the compound INCHIKEY from Node Normalizer, then checks MolePro to retrieve SMILES. The problem is that it is impossible to go from INCHIKEY to SMILES (INCHI keys are hashed values of fixed length), so if a given INCHIKEY is not found in MolePro, you cannot get the structure.
I suggest (and will work on) a backup plan to get SMILES when a compound cannot be found in MolePro. Maybe checking PubChem or CHEBI for compound SMILES.
The text was updated successfully, but these errors were encountered: