Closed cwognum closed 1 year ago
Thanks. Using force=True
should do the job here.
In general, I don't recommend using this kind of reader/saver and instead use the CSV reader/saver which should work with any .smi
files.
I'm not sure I understand. You're saying .smi
files can also be read (or actually; should be read) using dm.read_csv()
?
Yes. There is nothing specific to .smi. It's just a csv-like format.
Does Datamol implement these read functions separately? Seems like 'read_smi()' should then just be a light wrapper of 'read_csv()'?
Yes I remember hesitating doing that at the very beginning of datamol but I prefer to stick to rdkit here in case the rdkit function is modified. If a user use read_smi
he will expect the equivalent rdkit function under the hood.
Thanks for reporting the bug @cwognum !
When I try to load a remote
.smi
file using Datamol, I run into the following exception:Seems like this function is not up-to-date with recent changes in the
dm.utils.fs
module? Seems to me likeactive_path
should be set differently to a non-existing file.