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sustainable-processes
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pura
Clean chemical data quickly
MIT License
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Update Gr1N/setup-poetry to v8
#51
sweep-ai[bot]
opened
1 year ago
0
Update setup-poetry action to v8
#50
sweep-ai[bot]
closed
1 year ago
0
Sweep: Update to G1rN/v8
#49
marcosfelt
opened
1 year ago
2
Add Unit Tests for PubChem Service
#48
sweep-ai[bot]
closed
1 year ago
0
Sweep: Unit test PubChem service
#47
marcosfelt
opened
1 year ago
1
Subtleties of name resolution
#46
dswigh
closed
1 year ago
0
Disagreement due to stereochemical SMILES
#45
dswigh
closed
1 year ago
4
idea: add IUPAC name support via pybacting and OPSIN
#44
egonw
closed
1 year ago
4
Reaction balancing v2
#43
marcosfelt
opened
1 year ago
0
Drop services that are failing
#42
marcosfelt
closed
1 year ago
1
Make sure serialization works
#41
marcosfelt
closed
1 year ago
0
New reaction API
#40
marcosfelt
closed
1 year ago
0
DB canonical identifier constraints
#39
marcosfelt
opened
1 year ago
0
Reaction enums
#38
marcosfelt
closed
1 year ago
0
Rearrange reaction enums
#37
marcosfelt
closed
1 year ago
0
Create functions to load reactions
#36
marcosfelt
opened
1 year ago
0
Database features
#35
marcosfelt
closed
1 year ago
0
Update Service API
#34
marcosfelt
closed
1 year ago
0
Enable specifying input type in CIR
#33
marcosfelt
closed
1 year ago
0
Setup streamlit app
#32
marcosfelt
closed
1 year ago
0
Allow python 3.10
#31
marcosfelt
closed
1 year ago
0
Make pura compatible with Python >=3.10?
#30
dswigh
closed
1 year ago
0
Fix backup identifier algorithm in resolver
#29
marcosfelt
closed
1 year ago
0
Simplify resolve_identifiers
#28
marcosfelt
closed
1 year ago
0
Only run on molecules that rdkit can read
#27
marcosfelt
closed
1 year ago
0
Slow query resolves
#26
marcosfelt
closed
1 year ago
1
resolve_identifiers should return the identifier values
#25
marcosfelt
closed
1 year ago
0
Standardize identifiers fails on bad SMILES
#24
marcosfelt
closed
1 year ago
0
Fix Github action failing on non-updates
#23
marcosfelt
closed
1 year ago
0
Bump version to 0.2.1
#22
marcosfelt
closed
1 year ago
0
Search partial names
#21
marcosfelt
closed
1 year ago
0
Make sure services aren't queries multiple times
#20
marcosfelt
closed
1 year ago
0
Don't allow backup identifiers to be used on the same service
#19
marcosfelt
closed
1 year ago
0
Searches for partial names
#18
marcosfelt
closed
1 year ago
1
Pubchem fails when one output identifier is unusable
#17
marcosfelt
closed
1 year ago
0
Bump version to 0.2.0
#16
marcosfelt
closed
1 year ago
0
Enable specifying input identifier type in CIR
#15
marcosfelt
closed
1 year ago
0
Backup identifier types in compound resolution algorithm
#14
marcosfelt
closed
1 year ago
0
Fix Pubchem
#13
marcosfelt
closed
1 year ago
0
Enable no agreement
#12
marcosfelt
closed
1 year ago
0
Make docs website
#11
marcosfelt
opened
1 year ago
0
Write unit tests of services
#10
marcosfelt
opened
1 year ago
0
How to resolve organometallics
#9
marcosfelt
opened
1 year ago
18
CAS service is breaking
#8
marcosfelt
closed
1 year ago
1
Allow disabling agreement algorithm in resolution
#7
marcosfelt
closed
1 year ago
0
Bump to 0.1.1
#6
marcosfelt
closed
2 years ago
0
Warn smiles zhen
#5
GZ82
closed
2 years ago
1
Forgot to add STOUT
#4
marcosfelt
closed
2 years ago
0
Add STOUT as a service
#3
marcosfelt
closed
2 years ago
0
zhen: proposed two classes to indentify and fix erratic smiles
#2
GZ82
closed
2 years ago
1
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