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mcs07
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MolVS
Molecule Validation and Standardization
https://molvs.readthedocs.io/
MIT License
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Missing preferred citation format in the documentation.
#40
nierja
opened
1 year ago
0
Unable to standardize some PubChem molecules
#39
VladislavChernykh
opened
3 years ago
1
tautomer.TautomerEnumerator() function
#38
mmagithub
opened
4 years ago
6
RDKit Integration
#37
jvansan
opened
4 years ago
6
Defines `super_parent_syn`
#36
gjgetzinger
opened
4 years ago
0
phosphinic acid SMARTS closes #20
#35
gjgetzinger
opened
4 years ago
0
standardize script of mol file without rdkit or openbabel
#34
khoivan88
closed
4 years ago
2
standardize should unsalt
#33
UnixJunkie
opened
5 years ago
0
support several molecules in input file (for .smi and .sdf)
#32
UnixJunkie
opened
5 years ago
2
Tautomer canonicalization bug
#31
driesvr
opened
5 years ago
0
Only one molecule from the input SMILES file is processed...
#30
UnixJunkie
opened
5 years ago
7
test_tautomer.py extended results in C++ implementation
#29
doctorx84
opened
6 years ago
1
Propagate the warning 'Tautomer enumeration stopped at maximum... '
#28
ribeaud
opened
6 years ago
0
stdout=False - output is still printed
#27
chupvl
opened
6 years ago
0
Add license scan report and status
#26
fossabot
closed
6 years ago
1
Fix mistake in metal SMARTS
#25
mcs07
closed
6 years ago
0
Fluorine considered metal
#24
aparamon
closed
6 years ago
1
Add hydrogen to REMOVE_FRAGMENTS list
#23
JoshuaMeyers
closed
6 years ago
1
MolVS 0.1.0 Standardization fails on Python 3
#22
thesketh
closed
6 years ago
6
molvs hugs on some molecules
#21
sergsb
closed
6 years ago
2
TautomerCanonicalizer gives unexpected/forbidden form of phosphoric acid
#20
benbowen
opened
6 years ago
3
Add support for using conda in development
#19
mcs07
closed
6 years ago
0
Fixed forced charge corrections
#18
mcs07
closed
6 years ago
0
Fixing infinite loop issue in reionization code
#17
coleb
closed
6 years ago
1
Is there salt removal implemented in there?
#16
UnixJunkie
opened
6 years ago
3
error standardizing ionization
#15
remov3
closed
6 years ago
1
Molecule did not standardise overnight
#14
baoilleach
closed
6 years ago
4
Tautomer patterns should be referenced to their original research paper.
#13
ghost
opened
7 years ago
0
Triazole tautomers not normalized
#12
jw-feng
opened
7 years ago
0
Additional normalization SMIRKS
#11
jw-feng
opened
7 years ago
0
Loss of chirality when converting to canon tautomer
#10
jose-manuel
opened
7 years ago
1
Not a bug but feature request: function to score a single tautomer
#9
jose-manuel
opened
7 years ago
0
Fix TautomerTransform repr - fixes #7
#8
mcs07
closed
7 years ago
0
Problem with __repr__ method of TautomerTransform class
#7
jose-manuel
closed
7 years ago
1
Canonical carbohydrates?
#6
benbowen
opened
7 years ago
0
Fix reionizer infinite loop - fixes #4
#5
mcs07
closed
7 years ago
0
Standardizer gets stuck on a molecule
#4
adlvdl
closed
7 years ago
3
A Error when doing the example
#3
ifyoungnet
closed
8 years ago
3
new Tautomeric transform (ring-chain tautomerism)
#2
alexisparenty
opened
8 years ago
0
Add a Gitter chat badge to README.rst
#1
gitter-badger
closed
9 years ago
0