Regenerate bond for PDB and convert to SDF

User ed2648af66

21-03-2011 13:24:50


I searched in the forum and on the Internet documentations, but I did not find the answer to my question : is it possible to run, as a command line, the function "regenerate bonds" with molconvert or with an other tool? (The same function as the one in msketch).

I'd like to convert pdb files to sdf files, but in some cases, the H-bonds information is missing so I first have to rebuild these bonds.


Thanks in advance,

User ed2648af66

21-03-2011 14:12:28

Seems that

molconvert xyz myFile.pdb{f1.12} > && molconvert sdf > testC.sdf  

works. Not very nice and quite heavy, but it works.