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#+STARTUP: overview #+TAGS: WORK(w) IMPROVEMENT(I) LIFE(l) FINANCE(f) READ(r) CODING(c) MIKE(m) #+STARTUP: hidestars

• 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/

• DONE [#A] Retrieve data [6/6] :WORK:MIKE: CLOSED: [2016-09-22 Thu 10:19] DEADLINE: <2016-09-19 Mon> :LOGBOOK: CLOCK: [2016-09-21 Wed 17:11]--[2016-09-21 Wed 17:30] => 0:19 CLOCK: [2016-09-20 Tue 10:15]--[2016-09-20 Tue 10:31] => 0:16 CLOCK: [2016-09-19 Mon 15:00]--[2016-09-19 Mon 16:53] => 1:53 CLOCK: [2016-09-19 Mon 13:54]--[2016-09-19 Mon 14:22] => 0:28 CLOCK: [2016-09-19 Mon 09:46]--[2016-09-19 Mon 10:20] => 0:34 CLOCK: [2016-09-19 Mon 09:07]--[2016-09-19 Mon 09:32] => 0:25 CLOCK: [2016-09-16 Fri 17:05]--[2016-09-16 Fri 17:25] => 0:20 :END:

1. RuntimeError: module compiled against API version 0xa but this version of numpy is 0x9

   1. resolved by running on SuperMike

2. contact:

   1. 蒲力萌
   2. lpu1@lsu.edu

3. convert smi to fingerprint

   1. example command from Michal converting smi to hex #+BEGIN_SRC shell babel -isdf input.sdf -ofpt output.fpt -xN1024 #+END_SRC
   2. convert from hex to binary ./src/fp.py

4. convert to fingerprint Smi2FP

5. make a tar ball

6. back up the final results /work/jaydy/dat/sa_score.tar.gz