Only one molecule from the input SMILES file is processed...

Question

UnixJunkie opened this issue 6 years ago · 7 comments

Hello,

molvs standardize -i smi input.smi  -o smi -O output.smi

The input file has several molecules, the output a single one.
Is this the expected behavior?

Answer 1 · 2018-11-12T05:38:00.000Z

I installed via pip.

pip install molvs

Answer 2 · 2019-02-05T07:34:56.000Z

Answer 3 · 2019-02-05T10:38:31.000Z

Yes that seems to be the case. Also it looks like SDF files will only process the first molecule.

Answer 4 · 2019-02-06T01:02:43.000Z

also, output to sdf file is not supported (it creates a mol file instead)

Answer 5 · 2019-02-06T01:02:55.000Z

I'll send a patch for some of these.

Answer 6 · 2021-05-11T02:08:38.000Z

Hi, I am having the same issue with an SDF file. Wondering if there's a fix?
Thanks

Answer 7 · 2021-05-11T04:41:44.000Z

I sent a PR with a fix.
Use the molVS that is inside of rdkit, then you should be good to go.