Comments (7)
UnixJunkie
commented on August 22, 2024
I installed via pip.
pip install molvs
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UnixJunkie
commented on August 22, 2024
this is probably the file that needs a fix:
https://github.com/mcs07/MolVS/blob/master/molvs/cli.py
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mcs07
commented on August 22, 2024
Yes that seems to be the case. Also it looks like SDF files will only process the first molecule.
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UnixJunkie
commented on August 22, 2024
also, output to sdf file is not supported (it creates a mol file instead)
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UnixJunkie
commented on August 22, 2024
I'll send a patch for some of these.
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sgujjaABM
commented on August 22, 2024
Hi, I am having the same issue with an SDF file. Wondering if there's a fix?
Thanks
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UnixJunkie
commented on August 22, 2024
I sent a PR with a fix.
Use the molVS that is inside of rdkit, then you should be good to go.
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Related Issues (20)
- Triazole tautomers not normalized
- Tautomer patterns should be referenced to their original research paper.
- Molecule did not standardise overnight HOT 4
- error standardizing ionization HOT 1
- Is there salt removal implemented in there? HOT 3
- TautomerCanonicalizer gives unexpected/forbidden form of phosphoric acid HOT 3
- molvs hugs on some molecules HOT 2
- MolVS 0.1.0 Standardization fails on Python 3 HOT 6
- Fluorine considered metal HOT 1
- stdout=False - output is still printed
- Propagate the warning 'Tautomer enumeration stopped at maximum... '
- test_tautomer.py extended results in C++ implementation HOT 1
- Tautomer canonicalization bug
- standardize should unsalt
- standardize script of mol file without rdkit or openbabel HOT 2
- RDKit Integration HOT 6
- tautomer.TautomerEnumerator() function HOT 6
- Unable to standardize some PubChem molecules HOT 1
- Missing preferred citation format in the documentation.
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