Add new ACD/Labs 12.01 descriptors

[GoogleCodeExporter]

(Let {A} in the below stand for ACD/Labs PhysChem software library version 
12.01:

* 'logD calculated at pH 5.5 by {A}' (child of CHEMINF_000322)
* 'hydrogen bond acceptor count calculated by {A}' (child of CHEMINF_000245)
* 'hydrogen bond donor count calculated by {A}' (child of CHEMINF_000244)
* 'boiling point calculated by {A} at 760 mmHg' (child of CHEMINF_000257)
* 'number of freely rotating bonds calculated by {A}' (child of CHEMINF_000254)
* 'polar surface area calculated by {A}' (child of CHEMINF_000307)
* 'molar refractivity calculated by {A}' (child of CHEMINF_000001)
* 'index of refraction calculated by {A}' (child of CHEMINF_000228)
* 'polarizability calculated by {A}' (child of CHEMINF_000089)

New classes:
* 'molar volume descriptor' - suggest physical descriptor
* 'molar volume calculated by {A}' (child of above)
* 'density descriptor' - suggest physical descriptor
* 'density calculated by {A}' (child of above)
* 'flash point descriptor' - suggest physical descriptor
* 'flash point calculated by {A}' (child of above)
* 'enthalpy of vaporization descriptor' - suggest physical descriptor
* 'enthalpy of vaporization calculated by {A}' (child of above)
* 'vapour pressure descriptor' - suggest physical descriptor
* 'vapour pressure descriptor calculated by {A}' (child of above)

Original issue reported on code.google.com by batchelorc@rsc.org on 11 May 2012 at 3:58

[GoogleCodeExporter]

Also:

* 'organic carbon adsorption descriptor'
* 'organic carbon adsorption coefficient calculated by {A} at pH 5.5'
* 'organic carbon adsorption coefficient calculated by {A} at pH 7.4'
* 'bioconcentration factor'
* 'bioconcentration factor calculated by {A} at pH 5.5'
* 'bioconcentration factor calculated by {A} at pH 7.4'

Original comment by batchelorc@rsc.org on 11 May 2012 at 4:24

[GoogleCodeExporter]

And add number of Rule of Five violations and we're done.

Original comment by batchelorc@rsc.org on 16 May 2012 at 8:59

[GoogleCodeExporter]

OK, all done now.

Original comment by batchelorc@rsc.org on 16 May 2012 at 11:20

• Changed state: Fixed