Sorry for bothering. A regression appears to have been crept in the current SVN OpenBabel; if you issue:
obenergy -ff MMFF94 test.mol2 with the attached mol2 file, you get output1.txt (wrong), while until about 2 weeks ago you could get the correct output (output2.txt). I can give you some more details which maybe help: if you convert this .mol2 format to .sdf with babel, you get an additional line before 'M END': M ISO 8 3 2 4 2 5 2 6 2 7 2 8 2 9 2 10 2 So this indicates that all hydrogens are perceived as deuterium atoms (see type "D" in output1.txt), hence the inability to assign correct MMFF types. Thanks, bye Paolo -- ========================================================== Paolo Tosco, Ph.D. Phone: +39 011 6707680 Department of Drug Science Fax: +39 011 6707687 and Technology Mob: +39 348 5537206 Via Pietro Giuria, 9 10125 Torino, Italy E-mail: [email protected] http://open3dqsar.org ========================================================== ------------------------------------------------------------------------------ Colocation vs. Managed Hosting A question and answer guide to determining the best fit for your organization - today and in the future. http://p.sf.net/sfu/internap-sfd2d _______________________________________________ OpenBabel-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
