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I would like to remove various ligands from PDB records. Is it just sufficient to remove HET, HETNAM,HETATM...., ie. those, where is compound identified with its 3letter code, or is it necessary to clean some other fields?

Is there any python|perl script already written for this purpose?

Zero Piraeus
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user979678
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1 Answers1

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open(FILE,"file.pdb");
@file=<FILE>;
foreach (@file){
if (/^HETATM/){
print $_,"\n";
}}

this seperates out the ligand. to delet the ligand, keep not equal to infront of regex.

gthm atla
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