나는 obabel 도구를 사용하여 SDF
파일 세트를 PDB
파일로 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