Re: [Open Babel] converting many smiles to many mol
> > obabel -i smi test.smi -o mol --gen3d -m > but it put them all in one .mol , is there a way to split them in as many > smiles as there are molecules? > I’m not sure what you want it to do. Because you didn’t specify a filename / pattern to use for output, it has to output in the standard output stream. Try, for example: % obabel test.smi -O output.mol --gen3d -m % ls *.mol # lists a bunch of output1.mol, output2.mol, etc. Hope that helps, -Geoff --- Prof. Geoffrey Hutchison Department of Chemistry University of Pittsburgh tel: (412) 648-0492 email: geo...@pitt.edu twitter: @ghutchis web: https://hutchisonlab.org/ ___ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
[Open Babel] converting many smiles to many mol
hello guys, I have a bunch of smiles and I am trying to convert them to mol the file that I have has 1000 smiles as an example 4 molecules NC1=CN(N=C(C2=CC(CN(C(C)C3CC3)C4=O)=C4C(C)=C2)C=C5)C5=N1 O=C1N([C@@H](C)C2CC2)CC3=C1C(C)=CC(C(C=C4)=NN5C4=NC(NC(C)=O)=C5)=C3 O=C1N([C@@H](C)C2CC2)CC3=C1C(C)=CC(C(C=C4)=NN5C4=NC=C5C6=CN(C)N=C6)=C3 O=C1N([C@@H](C)C2CC2)CC3=C1C(C)=CC(C4=NC5=CC(N)=NN5C=C4)=C3 I do the following obabel -i smi test.smi -o mol --gen3d -m but it put them all in one .mol , is there a way to split them in as many smiles as there are molecules? Thanks Mo ___ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
