Bash에서 obabel을 사용하여 파일을 일괄 변환할 때 경고를 표시하는 정확한 파일을 어떻게 식별할 수 있습니까?

Bash에서 obabel을 사용하여 파일을 일괄 변환할 때 경고를 표시하는 정확한 파일을 어떻게 식별할 수 있습니까?

나는 obabel 도구를 사용하여 SDF파일 세트를 PDB파일로 일괄 변환하고 있습니다.

 obabel *.sdf -opdb --gen3d -m

약 50000개의 파일이 있고 총 12개의 경고가 표시됩니다(아래에 언급된 경고).

==============================
*** Open Babel Warning  in CorrectStereoAtoms
  Could not correct 2 stereocenter(s) in this molecule ()
  with Atom Ids as follows: 1 5
Warning: Stereochemistry is wrong, using the distance geometry method instead
==============================
*** Open Babel Warning  in CorrectStereoAtoms
  Could not correct 2 stereocenter(s) in this molecule ()
  with Atom Ids as follows: 2 4
Warning: Stereochemistry is wrong, using the distance geometry method instead
==============================
*** Open Babel Warning  in CorrectStereoAtoms
  Could not correct 3 stereocenter(s) in this molecule ()
  with Atom Ids as follows: 1 3 4
Warning: Stereochemistry is wrong, using the distance geometry method instead
==============================
*** Open Babel Warning  in CorrectStereoAtoms
  Could not correct 4 stereocenter(s) in this molecule ()
  with Atom Ids as follows: 0 2 3 4
Warning: Stereochemistry is wrong, using the distance geometry method instead
==============================
*** Open Babel Warning  in CorrectStereoAtoms
  Could not correct 2 stereocenter(s) in this molecule ()
  with Atom Ids as follows: 1 12
Warning: Stereochemistry is wrong, using the distance geometry method instead
==============================
*** Open Babel Warning  in CorrectStereoAtoms
  Could not correct 1 stereocenter(s) in this molecule ()
  with Atom Ids as follows: 0
Warning: Stereochemistry is wrong, using the distance geometry method instead
==============================
*** Open Babel Warning  in CorrectStereoAtoms
  Could not correct 1 stereocenter(s) in this molecule ()
  with Atom Ids as follows: 1
Warning: Stereochemistry is wrong, using the distance geometry method instead
==============================
*** Open Babel Warning  in CorrectStereoAtoms
  Could not correct 2 stereocenter(s) in this molecule ()
  with Atom Ids as follows: 0 2
Warning: Stereochemistry is wrong, using the distance geometry method instead
==============================
*** Open Babel Warning  in CorrectStereoAtoms
  Could not correct 2 stereocenter(s) in this molecule ()
  with Atom Ids as follows: 0 11
Warning: Stereochemistry is wrong, using the distance geometry method instead
==============================
*** Open Babel Warning  in CorrectStereoAtoms
  Could not correct 3 stereocenter(s) in this molecule ()
  with Atom Ids as follows: 0 2 13
Warning: Stereochemistry is wrong, using the distance geometry method instead
==============================
*** Open Babel Warning  in CorrectStereoAtoms
  Could not correct 1 stereocenter(s) in this molecule ()
  with Atom Ids as follows: 0
Warning: Stereochemistry is wrong, using the distance geometry method instead
==============================
*** Open Babel Warning  in CorrectStereoAtoms
  Could not correct 1 stereocenter(s) in this molecule ()
  with Atom Ids as follows: 0
Warning: Stereochemistry is wrong, using the distance geometry method instead
==============================
*** Open Babel Warning  in CorrectStereoAtoms
  Could not correct 1 stereocenter(s) in this molecule ()
  with Atom Ids as follows: 0
Warning: Stereochemistry is wrong, using the distance geometry method instead
==============================
*** Open Babel Warning  in CorrectStereoAtoms
  Could not correct 1 stereocenter(s) in this molecule ()
  with Atom Ids as follows: 0
Warning: Stereochemistry is wrong, using the distance geometry method instead
==============================
*** Open Babel Warning  in CorrectStereoAtoms
  Could not correct 5 stereocenter(s) in this molecule ()
  with Atom Ids as follows: 8 9 30 31 52
Warning: Stereochemistry is wrong, using the distance geometry method instead

이 경고를 생성한 정확한 12개 파일을 어떻게 확인할 수 있습니까?

편집하다:

제안된 대로 --errorlevel 3을 사용해 보았습니다. 그러나 불행하게도 이는 오류를 발생시키는 정확한 리간드를 식별하는 데 도움이 되지 않습니다. 코드 출력을 붙여넣었습니다. 이전과 비슷합니다.

obabel *.sdf -opdb --gen3d --errorlevel 3 -m
obabel *.sdf -opdb --gen3d --errorlevel 3 -m
==============================
*** Open Babel Warning  in CorrectStereoAtoms
  Could not correct 2 stereocenter(s) in this molecule ()
  with Atom Ids as follows: 1 5
Warning: Stereochemistry is wrong, using the distance geometry method instead
==============================
*** Open Babel Warning  in CorrectStereoAtoms
  Could not correct 2 stereocenter(s) in this molecule ()
  with Atom Ids as follows: 2 4
Warning: Stereochemistry is wrong, using the distance geometry method instead
==============================
*** Open Babel Warning  in CorrectStereoAtoms
  Could not correct 3 stereocenter(s) in this molecule ()
  with Atom Ids as follows: 1 3 4
Warning: Stereochemistry is wrong, using the distance geometry method instead
==============================
*** Open Babel Warning  in CorrectStereoAtoms
  Could not correct 4 stereocenter(s) in this molecule ()
  with Atom Ids as follows: 0 2 3 4
Warning: Stereochemistry is wrong, using the distance geometry method instead
==============================
*** Open Babel Warning  in CorrectStereoAtoms
  Could not correct 2 stereocenter(s) in this molecule ()
  with Atom Ids as follows: 1 12
Warning: Stereochemistry is wrong, using the distance geometry method instead

답변1

소프트웨어에 대해서는 모르지만 파일 간의 상호 의존성이 없으면 다음을 실행할 수 있습니다.

for i in *.sdf; do
    echo "$i"
    obabel "$i" -opdb --gen3d
done

관련 정보