Code

Release sage 2.0.0#418

Code

Merged

jaclark5 merged 11 commits intomasteropenforcefield/qca-dataset-submission:masterfrom release_sage_2.0.0openforcefield/qca-dataset-submission:release_sage_2.0.0Copy head branch name to clipboardDec 18, 2024

+1,544

Commits

Commits on Dec 12, 2024

• Initial files

  jaclark5

  committed
  9263334

Commits on Dec 13, 2024

• Generate dataset descriptive files

  jaclark5

  committed
  b7bdc14

• Update method to use requests to pull relevant file from github

  jaclark5

  committed
  e1bfb89

• Update files after running with RDKit

  jaclark5

  committed
  ba25628

• Update README table

  jaclark5

  committed
  b74805b

Commits on Dec 16, 2024

• Add openeye installation to instructions

  jaclark5

  committed
  8b2dfb0

• Address dataset formatting feedback

  jaclark5

  committed
  09f9af4

Commits on Dec 17, 2024

• Use OpenEyeToolkit

  jaclark5

  committed
  9e646d0

• Run black, clean up generate-combined-dataset file

  jaclark5

  committed
  346194f

Commits on Dec 18, 2024

• Added forcefield table

  jaclark5

  committed
  2b3de02

• Update repo README table

  jaclark5

  committed
  39351b7