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#744 obabel segmentation fault in --gen3d

open
nobody
5
2012-10-23
2011-07-21
Anonymous
No

Trying to generate 3d coordinates for the following SMILES code results in a segmentation fault.

C1[C@H]2[C@@H]3C[C@@H]4[C@H]2C5([C@@H]6[C@H]1[C@H]3[C@H]46)OCCO5

Using openbabel 2.3.0 on Linux (Centos) 64bit.
e.g.
obabel -:"C1[C@H]2[C@@H]3C[C@@H]4[C@H]2C5([C@@H]6[C@H]1[C@H]3[C@H]46)OCCO5" -O temp.sdf --gen3d

Discussion

  • Anonymous

    Anonymous - 2011-08-04

    Another example:
    obabel -:"C1C=C2COC[C@]32C@H[C@]1(CCC3)CCOC1" -o sdf -O test.sdf --gen3d

     
  • sdvillal

    sdvillal - 2011-08-15

    Yet another example (OB trunk rev. 4514, ubuntu 64):
    OC(=O)[C@]1(C)CCC[C@]2(C1CC[C@]13C2CCC@([C@]2(C1)OC2)O)C

     
  • sdvillal

    sdvillal - 2011-08-15

    And one more test case:
    CC(CCCC@HS(=O)(=O)CCS2(=O)=O)C)C