On 3/24/11 9:10 AM, Douglas Houston wrote: > Can anyone tell if if there's a way to get OpenBabel to output > explicit hydrogens in smiles strings? > > I'm trying to define a hydroxymate group, which has a hydroxyl group, > but the smiles I'm getting from OB at the moment doesn't seem to > differentiate between a hydroxyl and an ether, i.e. it gives ONC=O > when I need [OH]NC=O. I thought using -h might do it but no luck.
echo "[H]ONC=O" | babel -i smi -o smi -xh [OH]NC=O echo "[OH]ONC=O" | babel -i smi -o smi -xh [OH]NC=O Craig ------------------------------------------------------------------------------ Enable your software for Intel(R) Active Management Technology to meet the growing manageability and security demands of your customers. Businesses are taking advantage of Intel(R) vPro (TM) technology - will your software be a part of the solution? Download the Intel(R) Manageability Checker today! http://p.sf.net/sfu/intel-dev2devmar _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
