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sustainable-processes
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ORDerly
Chemical reaction data & benchmarks. Extraction and cleaning of data from Open Reaction Database (ORD)
MIT License
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Fix cleaner
#118
marcosfelt
closed
1 year ago
0
Independent test set
#117
marcosfelt
closed
1 year ago
0
Fix Make
#116
marcosfelt
closed
1 year ago
0
Extraction failing with trust labelling
#115
marcosfelt
closed
1 year ago
0
Ensure test set is independent of train set
#114
marcosfelt
closed
1 year ago
0
Mypy not working with Makefile
#113
marcosfelt
closed
1 year ago
0
Add separate mypy
#112
marcosfelt
closed
1 year ago
1
Delete rxn with no solv OR no agents
#111
dswigh
closed
1 year ago
1
Fix mypy issues
#110
marcosfelt
closed
1 year ago
0
Hyperparameter tuning script
#109
marcosfelt
closed
1 year ago
0
Training throughput callback
#108
marcosfelt
closed
1 year ago
0
Make sure condition prediction test is correct
#107
marcosfelt
closed
1 year ago
0
Create callback for tracking training throughput
#106
marcosfelt
closed
1 year ago
0
Setup Weights and Biases logging
#105
marcosfelt
closed
1 year ago
0
Refactor code and fix bug with data generator
#104
marcosfelt
closed
1 year ago
0
Set up experiment code for condition prediction
#103
marcosfelt
closed
1 year ago
0
Add weights and biases
#102
marcosfelt
closed
1 year ago
0
Add test of grouped scores functions
#101
marcosfelt
closed
1 year ago
0
Fixing minor bugs
#100
dswigh
closed
1 year ago
0
Refactor and test condition prediction code
#99
marcosfelt
closed
1 year ago
0
On the fly data generation
#98
marcosfelt
closed
1 year ago
0
Add data generator
#97
marcosfelt
closed
1 year ago
0
Enable on-the-fly fingeprrint generation
#96
marcosfelt
closed
1 year ago
0
added condition prediction model
#95
dswigh
closed
1 year ago
0
Gen fp
#94
dswigh
closed
1 year ago
1
Plots, make and scrambling
#93
dswigh
closed
1 year ago
0
Identification of catalysts
#92
dswigh
opened
1 year ago
0
Go through "publishing research code" checklist
#91
dswigh
closed
1 year ago
0
Leading spaces - not a problem
#90
dswigh
opened
1 year ago
0
Add test case with ice or ice water
#89
dswigh
opened
1 year ago
0
Fixing product ordering
#88
dswigh
closed
1 year ago
1
Removed major bottlenecks in cleaner script
#87
Joearrowsmith
closed
1 year ago
0
Fixing extractor datetime
#86
Joearrowsmith
closed
1 year ago
0
Reconsiling mac vs ubuntu
#85
Joearrowsmith
closed
1 year ago
0
Resolved data issues
#84
dswigh
closed
1 year ago
1
add pytest-parallel
#83
dswigh
closed
1 year ago
1
Expand testing
#82
dswigh
opened
1 year ago
0
UnknownTimezoneWarning: tzname O
#81
dswigh
closed
1 year ago
1
Distinguish between solvent and acid/base
#80
dswigh
opened
1 year ago
0
Check for solvents in agents_list (using solvents set) at the very end
#79
dswigh
closed
1 year ago
1
Update logic for removing reactions with unresolvable names
#78
dswigh
closed
1 year ago
1
Update duplicate molecules in rxn logic
#77
dswigh
closed
1 year ago
1
Missing yields should always be NaN (never None)
#76
dswigh
opened
1 year ago
1
When there are no agents, agent_0 becomes ‘’ (an empty string) rather than None
#75
dswigh
closed
1 year ago
1
If there's ice in reaction, Temp=0C
#74
dswigh
closed
1 year ago
1
Combine ions to salt
#73
dswigh
opened
1 year ago
1
Investigating issues
#72
dswigh
closed
1 year ago
0
69 rename clean data path to be more clean it is the output path
#71
Joearrowsmith
closed
1 year ago
0
None should not be observed before data
#70
Joearrowsmith
opened
1 year ago
3
rename clean_data_path to be more clean it is the output path
#69
Joearrowsmith
closed
1 year ago
0
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