If I try to use the data for 2020, I get the error:
Traceback (most recent call last):
File "plan.py", line 24, in <module>
smi = molvs.standardize_smiles(smi)
File "/home/user/anaconda3/envs/my-rdkit-env/lib/python3.6/site-packages/molvs/standardize.py", line 305, in standardize_smiles
mol = Standardizer().standardize(mol)
File "/home/user/anaconda3/envs/my-rdkit-env/lib/python3.6/site-packages/molvs/standardize.py", line 95, in standardize
Chem.SanitizeMol(mol)
ValueError: Sanitization error: Explicit valence for atom # 1 Br, 2, is greater than permitted
Can I use the data for 2020 or is it not suitable? Maybe I should make some changes to script for the new data?
Hello!
I got an error when running the
download.sh
script. These files don't exist: https://github.com/frnsys/retrosynthesis_planner/blob/1715cb23987bf8a6a0daa626deddfd112a1d6b87/download.sh#L14-L15If I try to use the data for 2020, I get the error:
Can I use the data for 2020 or is it not suitable? Maybe I should make some changes to script for the new data?
Links for the new data: https://downloads.emolecules.com/free/2020-12-01/version.smi.gz https://downloads.emolecules.com/orderbb/2020-12-01/version.smi.gz