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haddocking / pdb-tools

A dependency-free cross-platform swiss army knife for PDB files.
https://haddocking.github.io/pdb-tools/
Apache License 2.0
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fix bug pdb_selaltloc.py #158

Open ShintaroMinami opened 11 months ago

ShintaroMinami commented 11 months ago

In function select_altloc(), residue numbers were compared as string. This was causing unexpected behavior in occasion. For example, in this test case, residue 9 was removed in output.

ATOM     31  CA  PRO A   5     330.251  77.884  99.983  1.00  9.79           C
ATOM     39  CA ASER A   6     329.416  79.995 103.003  0.11 12.15           C
ATOM     40  CA BSER A   6     329.428  80.056 102.954  0.89 12.06           C
ATOM     50  CA  SER A   7     333.035  80.324 104.142  1.00 12.28           C
ATOM     56  CA  VAL A   8     336.686  79.643 103.388  1.00 12.51           C
ATOM     64  CA ASER A   9     339.751  80.077 105.586  0.25 14.04           C
ATOM     65  CA BSER A   9     339.751  80.141 105.546  0.75 13.93           C
ATOM     75  CA  ALA A  10     343.449  80.372 104.774  1.00 14.02           C

The "resnum" and "prev_resnum" got casted to numeric in this pull request.