[Open Babel] Issues with structures from "-p Add hydrogens appropriate for this pH"

2014-04-15 Thread davew
Hello, This is my first email to the group so I hope my etiquette is correct. I am seeing an issue with some structures generated by the -p flag. For example... > obabel -V Open Babel 2.3.90 -- Mar 27 2014 -- 16:44:24 > echo "c1ccc(cc1)C1=NN=C(SC1)Nc1ccc(c(c1)Cl)Cl ZINC05859393" | obabel -ismi

[Open Babel] Issues with structures from "-p Add hydrogens appropriate for this pH"

2014-04-15 Thread Dave Wood
Hello, This is my first email to the group so I hope my etiquette is correct. I am seeing an issue with some structures generated by the -p flag. For example... > obabel -V Open Babel 2.3.90 -- Mar 27 2014 -- 16:44:24 > echo "c1ccc(cc1)C1=NN=C(SC1)Nc1ccc(c(c1)Cl)Cl ZINC05859393" | obabel -ismi