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[ Last edited by alwens on 2007-12-29 at 13:43 ]
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2.×°cygwin»òmingw£¬ÔËÐÐwjmedдµÄshell
3.×°python£¬ÔËÐÐÏÂÃæ½Å±¾£º
~~~~~~~~~~~~~~~cut below and save as pdbtomol2.py~~~~~~~~~~~~~~~~~~~~
#!/usr/bin/env python
import os,sys
if len(sys.argv)!=2:
        print 'Usage: pdbtomol2.py '
        sys.exit(0)
pdb_dir=sys.argv[1]
pdb_v=[i[:i.find(.pdb') for i in open(pdb_dir).readlines() if i.find('.pdb')>0]
mol2_file='%s.mol2'%pdb_dir
fo=open(mol2_file,'wb)
for pdb in pdb_v:
        cmd='babel -ipdb %s.pdb -omol2 %s.mol2'%(os.path.join(pdb_dir,pdb),os.path.join(pdb_dir,pdb))
        print cmd
        os.system(cmd)
        v=open('%s.mol2'%os.path.join(pdb_dir,pdb)).readlines()
        fo.writelines(v)
fo.close()
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