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rdkit-rs
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cheminee
The chemistry search stack
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Update fingerprint invocation and schema accordingly
#122
JJ-Pineda
closed
1 month ago
0
Use pattern and morgan fingerprints for structure searches
#121
JJ-Pineda
closed
1 month ago
0
Update rdkit version in ci
#120
JJ-Pineda
closed
1 month ago
0
Need to start using newest RDKit release in CI
#119
JJ-Pineda
closed
1 month ago
0
Validate standardized molecules
#118
JJ-Pineda
closed
1 month ago
1
Cheminee mol standardization can mess up isotopic hydrogens
#117
JJ-Pineda
closed
1 month ago
0
Ensure search results and result order are reproducible
#116
JJ-Pineda
closed
1 month ago
0
Cheminee search result order is currently not reproducible
#115
JJ-Pineda
closed
1 month ago
0
API Test Remix
#114
xrl
closed
1 month ago
2
Schema optimization
#113
xrl
closed
1 month ago
0
Switch to ruby's faraday http library
#112
xrl
closed
1 month ago
0
Fix API JSON response content types
#111
JJ-Pineda
closed
1 month ago
0
Need to update api response content types
#110
JJ-Pineda
closed
1 month ago
0
Add benchmarks for indexing and searching
#109
JJ-Pineda
opened
1 month ago
1
We need more benchmark measurements
#108
JJ-Pineda
opened
1 month ago
0
More search improvements
#107
JJ-Pineda
closed
1 month ago
0
We could use more multithreading in our structure searches
#106
JJ-Pineda
closed
1 month ago
0
Speed up scaffold assignment
#105
JJ-Pineda
closed
1 month ago
0
Scaffold assignment is a bit inefficient
#104
JJ-Pineda
closed
1 month ago
0
Add option to account for chirality for structure searches
#103
JJ-Pineda
closed
1 month ago
0
Add chirality option for structure searches
#102
JJ-Pineda
closed
1 month ago
0
Fix identity search query building
#101
JJ-Pineda
closed
2 months ago
0
Identity search doesn't seem to work for large compounds
#100
JJ-Pineda
closed
2 months ago
0
Update endpoint descriptions in README
#99
JJ-Pineda
closed
2 months ago
0
Fix param defaults for reading molblocks in index-sdf action
#98
JJ-Pineda
closed
2 months ago
0
Fix input parameters when reading molblocks from SDF files
#97
JJ-Pineda
closed
2 months ago
0
Println is now illegal
#96
xrl
closed
2 months ago
0
Multithreaded SDF indexing
#95
JJ-Pineda
closed
2 months ago
0
Make SDF indexing multithreaded
#94
JJ-Pineda
closed
2 months ago
0
Include tantivy-cli in docker image
#93
xrl
opened
2 months ago
0
Attach prebuilt cheminee to releases
#92
xrl
opened
2 months ago
0
Incorporate similarity search
#91
JJ-Pineda
opened
2 months ago
0
Use the latest rdkit prebuilt tars
#90
xrl
closed
3 months ago
0
Fix tautomer limits
#89
JJ-Pineda
closed
3 months ago
0
Tautomer limits need to be respected (as do result limits)
#88
JJ-Pineda
closed
3 months ago
0
Superstructure search
#87
JJ-Pineda
closed
3 months ago
1
Superstructure search
#86
JJ-Pineda
closed
3 months ago
0
Smiles-to-molblock endpoint
#85
JJ-Pineda
closed
3 months ago
0
Need for smiles-to-molblock API endpoint
#84
JJ-Pineda
closed
3 months ago
0
Enable doc and index deletion
#83
JJ-Pineda
closed
3 months ago
0
Add exact match endpoint
#82
JJ-Pineda
closed
4 months ago
0
Need exact structure match endpoint
#81
JJ-Pineda
closed
4 months ago
0
Introduce scaffold-based indexing for quicker structure search
#80
JJ-Pineda
closed
4 months ago
0
Scaffold-based indexing needed for quicker structure search
#79
JJ-Pineda
closed
4 months ago
0
Let's try using more Conda
#78
xrl
opened
7 months ago
0
Fix benchmark and compilation errors
#77
JJ-Pineda
closed
7 months ago
0
Optimize standardization
#76
JJ-Pineda
closed
7 months ago
0
Delete index
#75
xrl
closed
3 months ago
0
Deleting documents
#74
xrl
closed
3 months ago
0
Manage aliases
#73
xrl
opened
8 months ago
0
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