Conformer generation for some molecules had initially failed due to bad SMILES strings. NCATS provided sdf files containing these molecules and we re-generated SMILES for them, providing them here as nanoluc_compounds_tranche1_failure_updates.csv and nanoluc_compounds_tranche2_failure_updates.csv. We have NOT updated these in the main nanoluc_compounds_tranche1.csv to avoid confusing matters, especially since the challenge has already been in progress for some time.
Participants may either:
a) Use the original compound lists in participating (skipping these compounds if needed), or
b) Use the original compound lists and pull in the corrected SMILES from these updated files
Option (b) is recommended, but participants should clearly indicate which option they have used in their submissions.
Conformer generation for some molecules had initially failed due to bad SMILES strings. NCATS provided sdf files containing these molecules and we re-generated SMILES for them, providing them here as
nanoluc_compounds_tranche1_failure_updates.csvandnanoluc_compounds_tranche2_failure_updates.csv. We have NOT updated these in the mainnanoluc_compounds_tranche1.csvto avoid confusing matters, especially since the challenge has already been in progress for some time.Participants may either: a) Use the original compound lists in participating (skipping these compounds if needed), or b) Use the original compound lists and pull in the corrected SMILES from these updated files
Option (b) is recommended, but participants should clearly indicate which option they have used in their submissions.