Entering edit mode
Hi,
I'm using the package ChemmineR and in particular I'm getting the Open Babel properties by propOB function, that should to generate the following descriptors 'abonds', 'atoms', 'bonds', 'dbonds', 'HBA1', 'HBA2', 'HBD', 'logP', 'MR', 'MW', 'nF', 'sbonds', 'tbonds', 'TPSA' as mentioned in help section, but actually some features returned are different:
"cansmi" "cansmiNS" "formula" "title" "InChI" "HBA1" "HBA2" "HBD" "logP" "MR" "MW" "nF" "TPSA" .
Is there a way to get the right descriptors?
Thanks in advance for your help.
Elisa
Dear Elisa,
This might be an oversight updating the help file. I let Kevin Horan comment on this.
Are there specific descriptors you are interested in? As you know there are hundreds of them and propOB just generates a few common ones. With
ChemmineR
itself you can also generate quite few that complement (or sometimes overlap with those from OpenBabel). For instance take a look at this example from the main vignette (section here: https://goo.gl/UC6jFD):Thomas
I apologize for the confusion. The man page for propOB in the ChemmineR package was not updated to reflect changes made to that function. The propOB function in ChemmineR just calls another function called prop_OB in the package ChemmineOB. That functions man page is up-to-date, but as I said, I forgot to propagate the change to ChemmineR. It will be fixed in the next version.
Kevin Horan