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Naming fails when metal atoms are present #29

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cstein opened this issue Feb 4, 2019 · 0 comments
Open

Naming fails when metal atoms are present #29

cstein opened this issue Feb 4, 2019 · 0 comments

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@cstein
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cstein commented Feb 4, 2019

The following .pdb file will name the sodium atom 'Car' for some reason.

REMARK   4      COMPLIES WITH FORMAT V. 3.0, 1-DEC-2006
REMARK 888
REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC)
TITLE     A_MM
CRYST1   47.742   47.742   47.742  90.00  90.00  90.00 P 1           1
MODEL        1
HETATM    1  Na  NA      1       1.742  10.448   6.511  1.00  0.00          Na1+
HETATM    2  C1  BEN   900       0.406  -8.166   4.798  1.00  0.00           C
HETATM    3  C2  BEN   900       0.282  -9.416   5.338  1.00  0.00           C
HETATM    4  C3  BEN   900      -0.965  -9.882   5.713  1.00  0.00           C
HETATM    5  C4  BEN   900      -2.061  -9.035   5.628  1.00  0.00           C
HETATM    6  C5  BEN   900      -1.917  -7.702   5.203  1.00  0.00           C
HETATM    7  C6  BEN   900      -0.615  -7.263   4.801  1.00  0.00           C
HETATM    8  H1  BEN   900       1.314  -7.691   4.457  1.00  0.00           H
HETATM    9  H2  BEN   900       1.109 -10.094   5.490  1.00  0.00           H
HETATM   10  H3  BEN   900      -1.089 -10.918   5.993  1.00  0.00           H
HETATM   11  H4  BEN   900      -3.068  -9.236   5.963  1.00  0.00           H
HETATM   12  H5  BEN   900      -2.788  -7.085   5.038  1.00  0.00           H
HETATM   13  H6  BEN   900      -0.496  -6.277   4.378  1.00  0.00           H
CONECT    2    3    7    8
CONECT    2    7
CONECT    3    2    4    9
CONECT    3    4
CONECT    4    3    5   10
CONECT    4    3
CONECT    5    4    6   11
CONECT    5    6
CONECT    6    5    7   12
CONECT    6    5
CONECT    7    2    6   13
CONECT    7    2
CONECT    8    2
CONECT    9    3
CONECT   10    4
CONECT   11    5
CONECT   12    6
CONECT   13    7
ENDMDL
END
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