On 2021-08-31 16:10, Fredrik Haeffner wrote:
---------- Forwarded message --------- From: *Fredrik Haeffner* <jan.haeff...@bc.edu <mailto:jan.haeff...@bc.edu>> Date: Tue, Aug 31, 2021 at 10:09 AM Subject: obabel -imol2 file.mol2 -oxyz -O file.xyz <http://file.xyz> -h To: <openbabel-disc...@lists.sf.net <mailto:openbabel-disc...@lists.sf.net>>, Wei Qiu <wei.qi...@bc.edu <mailto:wei.qi...@bc.edu>> Hi! It seems the newer version 3.1.1 of obabel only adds polar hydrogens to a structure when typing: obabel -imol2 file.mol2 -oxyz -O file.xyz <http://file.xyz> -h The older version 2.3.2 adds non-polar hydrogens as well. Is there a workaround?
Have you tried -xh instead of -h ? A poorly documented option, not sure if it will work. It does for adding H to smiles anyway.
Fredrik _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
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