#449 Partial charge not always calculated in RDF descriptors

[Federico Marighetti]

Filename: hydroxyamino.mol

Name of descriptor class: RDFProtondescriptor_G*R

I supposed that the solution was because the charge was = 0, but I just verified that it's not true.

The arrey teorrically is not only 0

Atom: H
charge: 0.027935385974525266
RDF gr distance prob.: 0.0 at distance 1.4
RDF gr distance prob.: 0.0 at distance 1.5733333333333333
RDF gr distance prob.: 0.0 at distance 1.7466666666666666
RDF gr distance prob.: 0.0 at distance 1.92
RDF gr distance prob.: 0.0 at distance 2.0933333333333333
RDF gr distance prob.: 0.0 at distance 2.2666666666666666
RDF gr distance prob.: 0.0 at distance 2.44
RDF gr distance prob.: 0.0 at distance 2.6133333333333333
RDF gr distance prob.: 0.0 at distance 2.7866666666666666
RDF gr distance prob.: 0.0 at distance 2.96
RDF gr distance prob.: 0.0 at distance 3.1333333333333333
RDF gr distance prob.: 0.0 at distance 3.3066666666666666
RDF gr distance prob.: 0.0 at distance 3.48
RDF gr distance prob.: 0.0 at distance 3.6533333333333333
RDF gr distance prob.: 0.0 at distance 3.8266666666666667
array: 0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0

[Egon Willighagen]

Logged In: YES
user_id=25678
Originator: NO

It turns out to be a problem with partial charge calculation. Needs to be explored.