APPENDIX D - Score XML
The Score XML is a file generated by VEGA when you want to evaluate and analyze the interaction energy (score) of two molecules included in a complex that can be obtained through molecular docking procedures (see -f option). The following scheme highlight the meaning of each XML tag:
Configuration file |
Description |
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<score version="1.0"> |
Main tag: |
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<type id="SCORETYP" value="SCOREVAL"> |
Score section (one for each calculated score/energy
type): |
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<description>Score description</description> |
Score/energy type description. |
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<atoms number="atmnum"> |
Begin of the section containing the contribution of
each atom to the total score/energy. |
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... |
Unformatted floating point numbers separated by one ore more spaces or by line feeds. |
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</atoms> |
End of the atom contributions. |
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<residues number="resnum"> |
Begin of the section containing the contribution of
each residue to the total score/energy. |
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<residue name="resname" number="resnum" chain="cid" mol="molnum" energy="eneval"/> ... |
In this section, there is one record for each residue
in the complex. More in detail: |
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</residues> |
End of residues section. |
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</type> |
End of score/energy type section. |
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... |
Here can be repeated the sections between type one time for each type of calculated score/energy. | |
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</score> |
End of Score XML file. | |
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