explicitizing H with multiatom groups

The code:

        debugPrint(SELF + "starting with \n", mol);

        Hydrogenize.convertImplicitHToExplicit(mol);

        debugPrint(SELF + "after explicitizing H atoms:\n", mol);

The log output:

ChemUtils.explicitizeHnoClone: starting with 

*[Pd]([H])(Br)(P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.CCOC(=O)C=CC1=CC=CC=C1 |w:48.53,c:7,9,14,16,21,23,29,31,36,38,43,45,56,58,t:5,12,19,27,34,41,54,m:0:47.48,C:23.25,4.3,0.0|

ChemUtils.explicitizeHnoClone: after explicitizing H atoms:

*[Pd]([H])(Br)(P(C1=C([H])C([H])=C([H])C([H])=C1[H])(C1=C([H])C([H])=C([H])C([H])=C1[H])C1=C([H])C([H])=C([H])C([H])=C1[H])P(C1=C([H])C([H])=C([H])C([H])=C1[H])(C1=C([H])C([H])=C([H])C([H])=C1[H])C1=C([H])C([H])=C([H])C([H])=C1[H].[H]C(=C([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C(=O)OC([H])([H])C([H])([H])[H] |w:74.80,c:5,13,17,25,29,37,42,50,54,62,66,74,81,89,t:9,21,33,46,58,70,85,m:0:73.74.75.72,C:38.40,4.3,0.0|

Note that the two new H atoms are made part of the multiatom group.  This is an error; they should not become part of it.  The workaround is to remove every new explicit H atom from every multicenter Sgroup of the molecule, but that's time-consuming and shouldn't be necessary.

Hi Bob, 

Thanks for the report, we will fix it.

Regards, 

Peter

In time for the next release, or later?

We plan to fix it in 6.0.1 because the commit deadline of 6.0 is over now.

Regards, 

Peter