/SAscore

Scripts for using SAscore to assess multiple datasets of drug-like molecules

Primary LanguagePython

Install RDKit

https://github.com/rdkit/rdkit/blob/master/Docs/Book/Install.md

SAscore Applications

Use SAscore to assess the synthetic accessibility

  1. Ertl, P. & Schuffenhauer, A. Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributions. J. Cheminform. 1, 1–10 (2009).

For Misagh

Source data

work/jaydy/dat/tars

For Michal

Source data

work/jaydy/dat/mb_sa

[#A] Retrieve data [6/6]

  1. [X] RuntimeError: module compiled against API version 0xa but this version of numpy is 0x9
    1. resolved by running on SuperMike
  2. [X] contact:
    1. 蒲力萌
    2. lpu1@lsu.edu
  3. [X] convert smi to fingerprint
    1. example command from Michal converting smi to hex 
      babel -isdf input.sdf -ofpt output.fpt -xN1024
    2. [X] convert from hex to binary ./src/fp.py
  4. [X] convert to fingerprint Smi2FP
  5. [X] make a tar ball
  6. [X] back up the final results /work/jaydy/dat/sa_score.tar.gz