---
data_file: ./data/smiles/ChEMBL_approved_650.smi
batch_size: 40
initial_size: 1500
archive:
  name: ./results/remdesivir_all
  size: 1500
  accuracy: 25000
descriptor:
  properties:
  - Descriptors.ExactMolWt
  - Descriptors.MolLogP
  - Descriptors.TPSA
ranges:
  - - 225
    - 855
  - - -2.5
    - 5.5
  - - 0
    - 270
fitness:
  target: CCC(COC(=O)[C@@H](NP(=O)(Oc1ccccc1)OC[C@H]1O[C@@]([C@@H]([C@@H]1O)O)(C#N)c1ccc2n1ncnc2N)C)CC 
  type: ECFP4
arbiter:
  rules:
  - BMS
  - PAINS