Comments (2)
Doing chemoinformatics without using one of the available toolkits (CDK, OpenBabel or RDKit) is probably a lot of work. And, to program parts of it you will need to be a computational chemist...
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@UnixJunkie Thank you for your info!
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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
- Only one molecule from the input SMILES file is processed... HOT 7
- Tautomer canonicalization bug
- standardize should unsalt
- 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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