If I understand correctly, then something like... import pybel for i in range(1,100): inputfile = "output%d.mol2" % i mol = pybel.readfile("mol2", inputfile).next() mol.write("mol2", mol.title + ".mol2", overwrite=True)
On 4 January 2012 12:27, Cyberbroker1 <rene.buett...@rwth-aachen.de> wrote: > great, thank you again^^ > > But there is still one problem left. > > import pybel > for mol in pybel.readfile("mol2", "-output1.mol2"): # I will have plenty of > "outputX.mol2" files > filename = mol.OBMol.GetTitle() > filename = filename + ".mol2" > output = open(filename,"w") # erase existing file, if any > output.write(mol.write("mol2")) > output.close() > > I know that it will be done with some kind of loop, but i have no idea how > to programm it. > > Best > > Cy > > -- > View this message in context: > http://forums.openbabel.org/one-input-file-multiple-output-files-tp4254723p4261039.html > Sent from the General discussion mailing list archive at Nabble.com. > > ------------------------------------------------------------------------------ > Ridiculously easy VDI. With Citrix VDI-in-a-Box, you don't need a complex > infrastructure or vast IT resources to deliver seamless, secure access to > virtual desktops. With this all-in-one solution, easily deploy virtual > desktops for less than the cost of PCs and save 60% on VDI infrastructure > costs. Try it free! http://p.sf.net/sfu/Citrix-VDIinabox > _______________________________________________ > OpenBabel-discuss mailing list > OpenBabel-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss ------------------------------------------------------------------------------ Ridiculously easy VDI. With Citrix VDI-in-a-Box, you don't need a complex infrastructure or vast IT resources to deliver seamless, secure access to virtual desktops. With this all-in-one solution, easily deploy virtual desktops for less than the cost of PCs and save 60% on VDI infrastructure costs. Try it free! http://p.sf.net/sfu/Citrix-VDIinabox _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss