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rinikerlab
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lightweight-registration
https://pubs.acs.org/doi/full/10.1021/acs.jcim.4c01133
MIT License
63
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14
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Fix typo in docstring
#69
nmaeder
closed
5 days ago
0
fix a bug with storing molecules directly
#68
greglandrum
closed
1 month ago
0
Feat/citation file
#67
brje01
closed
2 months ago
0
updated the README with the JCIM paper link
#66
brje01
closed
2 months ago
0
add foreign key constraints to the tables
#65
greglandrum
closed
2 months ago
2
add link to preprint in the README
#64
greglandrum
closed
3 months ago
0
Add container deployment github workflow and production image.
#62
hmacdope
opened
3 months ago
2
Some improvements to Dockerfile + container deployment?
#61
hmacdope
opened
3 months ago
6
Try docker stuff
#60
hmacdope
closed
3 months ago
0
Try docker stuff.
#59
hmacdope
closed
3 months ago
1
add some database schema docs
#58
greglandrum
closed
4 months ago
1
add version-locked psycopg2 and openssl to environment avoid problems
#57
greglandrum
closed
4 months ago
1
Fix/remove secrets from metadata
#56
nmaeder
closed
4 months ago
1
use primary keys in the example results databases
#55
greglandrum
closed
5 months ago
0
add indices to the hash columns to make searches faster
#54
greglandrum
closed
6 months ago
0
fix a documentation typo
#53
greglandrum
closed
6 months ago
0
enable guessing dbtype in configure_from_database()
#52
greglandrum
closed
6 months ago
0
switch to using a SHA256 hash of the conformer string
#51
greglandrum
closed
7 months ago
0
Verbosity and error handling improvements in bulk_register
#50
MTLehner
closed
7 months ago
4
Feat/updates configs + README updates
#49
brje01
opened
7 months ago
0
Conformer canonicalization question in interactive config
#48
brje01
closed
7 months ago
0
add quick install instructions
#47
greglandrum
closed
8 months ago
0
added canonicalize to std lib dict
#46
brje01
closed
8 months ago
0
add a conformer standardization pipeline step
#45
greglandrum
closed
9 months ago
0
compacter defaults
#44
brje01
closed
10 months ago
0
Fixes a bug with bulk registration of conformers of chiral molecules
#43
greglandrum
closed
10 months ago
0
Feat/interactive config, hashConformers deprecated config option removed, postgresql spelling restricted
#42
brje01
closed
10 months ago
2
Update notebooks
#41
greglandrum
closed
10 months ago
0
lwreg.retrieve() now returns a dictionary
#40
greglandrum
closed
10 months ago
0
moving towards v1 of the API
#39
greglandrum
closed
10 months ago
0
fix the timestamp tests
#38
greglandrum
closed
10 months ago
0
update timestamp tests for _initdb
#37
greglandrum
closed
10 months ago
0
Make initdb safer
#36
greglandrum
closed
10 months ago
0
Add timestamp to orig_data table
#35
brje01
closed
11 months ago
1
Fix pip install issue
#34
hadoth
closed
11 months ago
0
Support pip install
#33
hadoth
closed
11 months ago
0
recycle the connection in lwreg
#32
greglandrum
closed
1 year ago
1
add register_multiple_confs
#31
greglandrum
closed
11 months ago
0
Check Configuration
#30
katzberger
closed
1 year ago
2
Check configuration dictionary
#29
katzberger
closed
1 year ago
1
first pass at supporting registering conformers too
#28
greglandrum
closed
11 months ago
0
a collection of changes
#27
greglandrum
closed
1 year ago
0
track rdkit version, use auto-generated ids
#26
greglandrum
closed
1 year ago
0
CI: enable the postgresql tests
#25
greglandrum
closed
1 year ago
0
Fixes #22
#24
greglandrum
closed
1 year ago
0
Fixes #20
#23
greglandrum
closed
1 year ago
0
Be smarter about sanitization
#22
greglandrum
closed
1 year ago
0
SDF and SMILES file support for bulk_register method
#21
OBrink
closed
1 year ago
3
Figure out registration of metadata for custom standardization
#20
greglandrum
closed
1 year ago
0
add test for #14
#19
greglandrum
closed
1 year ago
1
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