conversion of mol file to pdb
How to convert whole folder containing .mol file to .pdb format in one run?
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2 answers
You can try openbabel to convert.
http://openbabel.org/wiki/Tutorial:Basic_Usage
It offers a tons of file format conversions.
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This is easily done with a small script by means of the Cactvs Cheminformatics Toolkit (visit www.xemistry.com/academic for free academic packages). This gives you more opportunities to control what exactly is happening in the translation than running a turnkey application.
Minimal Tcl script:
foreach f [glob *.mol] {
molfile loop $f eh {
molfile write [file rootname $f].pdb $eh
}
}
Minimal Python script:
import glob,os
for f in glob.glob('*.mol'):
for e in Molfile(f):
Molfile.Write(os.path.splitext(f)[0]+'.pdb',e)
(these scripts allow for multi-record SDF with a misleading suffix in addition to single-record simple Molfiles)
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