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nlesc-nano / flamingo

Computation and filtering of molecular properties
Apache License 2.0
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allow the user to change the batch size #37

Closed felipeZ closed 3 years ago

felipeZ commented 3 years ago

changes

The user can provide the number of molecules that can be included in a batch like:


smiles_file:
  data.csv

core:
  "Cd68Se55.xyz"

anchor:
  "O(C=O)[H]"

batch_size: 100000
felipeZ commented 3 years ago

@ultimoboulevard you can also provide the batch size

codecov[bot] commented 3 years ago

Codecov Report

Merging #37 (6ebdea7) into master (3a44b2e) will not change coverage. The diff coverage is 100.00%.

Impacted file tree graph

@@           Coverage Diff           @@
##           master      #37   +/-   ##
=======================================
  Coverage   90.66%   90.66%           
=======================================
  Files          11       11           
  Lines         525      525           
  Branches       49       49           
=======================================
  Hits          476      476           
  Misses         33       33           
  Partials       16       16
Impacted Files Coverage Δ
flamingo/schemas.py 100.00% <ø> (ø)
flamingo/screen.py 85.92% <100.00%> (ø)

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ultimoboulevard commented 3 years ago

Gotcha, thanks!