pains_filter

A small tool to screen given virtual chemical libraries by the PAINS filter based on SMARTS.

Requirements

pains_filter requires the following packages:

• rdkit (>=2019.09.x.x)
• tqdm

Usage

Parameters

• filter_pains (Required) Apply PAINS filter to query compounds.
  • -q_mol, --query_file (Required) The path of the input file that contains query compounds to be performed with PAINS filter.
  • -mod_file, --model_file (Required) The path of the output file that contains result of Non-PAINS compounds.