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chembl
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ChEMBL_Structure_Pipeline
ChEMBL database structure pipelines
MIT License
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Bump actions/download-artifact from 3 to 4.1.7 in /.github/workflows
#55
dependabot[bot]
closed
2 weeks ago
0
Issue related to converting cis bond to unknow
#54
epbpo
opened
4 months ago
0
ChEMBL InChIKey/InChI computation
#53
phytophreak
closed
11 months ago
6
Standardizer writes atomic properties to mol
#52
gayverjr
opened
1 year ago
1
get_parent_mol "doesn't work" for all salts
#51
rflameiro
closed
11 months ago
1
feat: Added usage of SMILES for the main functions
#50
Kohulan
opened
1 year ago
0
standardizer.standardize_molblock() removes StereoGroups
#49
lavoisiermod
opened
1 year ago
0
Consider alternate handling of chiral centers which have overlapping atoms or atoms on the same line
#48
greglandrum
opened
1 year ago
3
wheels
#47
eloyfelix
closed
11 months ago
0
add azide rule for odd azides like CHEMBL1652082
#46
eloyfelix
closed
1 year ago
0
add sanitize param to standardizer.standardize_mol
#45
eloyfelix
closed
1 year ago
3
format with black
#44
eloyfelix
closed
1 year ago
0
remove unused imports
#43
eloyfelix
closed
1 year ago
0
use RDKit 2022.09.01
#42
eloyfelix
closed
1 year ago
0
metals list as a set
#41
eloyfelix
closed
1 year ago
1
fix bonds issues
#40
eloyfelix
closed
2 years ago
0
testBondDoubleStereoProblem1 test fails in Python 3.9.8 and rdkit versions >=2021.9.1b1
#39
djm-healx
closed
1 year ago
3
Fix installation conflict and add RDKit-pypi as a versioned requirement
#38
djm-healx
closed
1 year ago
4
Non-canonical SMILES after standardization
#37
rflameiro
closed
1 year ago
3
Status output being written to stdout instead of stderr
#36
gpatbrady
closed
1 year ago
3
deuterium (2H) gets converted to 1H
#35
GLPG-GT
closed
2 years ago
3
Standardizer charges sulphur
#34
sonial
closed
11 months ago
2
make package docker executable
#33
micheldumontier
closed
11 months ago
1
added version file and parse it at the right locations
#32
conrad-stork
closed
2 years ago
1
Different parents for same molecule with ring substituents
#31
conrad-stork
closed
2 years ago
6
Covalent to ionic bond
#30
sonial
closed
11 months ago
2
Add command line interface
#29
marinegor
opened
3 years ago
4
Salt remove issue
#28
aqiph
closed
1 year ago
1
add github actions
#27
eloyfelix
closed
3 years ago
0
replace travis with github actions or azure pipelines
#26
eloyfelix
closed
3 years ago
0
Fixes #24
#25
greglandrum
closed
3 years ago
0
Chirality remove issue
#24
peiyaoli
closed
3 years ago
8
Standardisation will change ECFP largely
#23
zealseeker
closed
3 years ago
1
suggest installation from conda-forge
#22
greglandrum
closed
3 years ago
1
conflict during installation
#21
nbosc
closed
1 year ago
5
update travis broken conda version
#20
eloyfelix
closed
3 years ago
0
Package on conda-forge
#19
hadim
closed
4 years ago
4
Consider adding normalization rule for azides
#18
greglandrum
closed
1 year ago
2
conda failure on CentOS7
#17
truatpasteurdotfr
closed
4 years ago
1
allow sanitization of the result molecules in standardize_mol()
#16
greglandrum
closed
1 year ago
4
performance remark
#15
UnixJunkie
closed
1 year ago
2
It would be nice to have a command line wrapper exe
#14
UnixJunkie
opened
4 years ago
1
add parse_molblock function
#13
eloyfelix
closed
4 years ago
1
fix InChI stero count for duplicate components within a molfile
#12
eloyfelix
closed
4 years ago
0
add open form of glucuronate to salts list
#11
apbento
closed
4 years ago
0
Fixes/checker
#10
apbento
closed
4 years ago
0
add new salts to salts file and remove unused sdf files
#9
eloyfelix
closed
4 years ago
0
Travis
#8
eloyfelix
closed
4 years ago
1
segfault using the standaridser (molregno 2150997)
#7
eloyfelix
closed
4 years ago
1
standardiser changes the structure even with excluded structures
#6
eloyfelix
closed
5 years ago
3
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