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From: | OC |
Subject: | Re: [Bkchem-user] OASA, missing atoms in periodic_table.py |
Date: | Sat, 03 Apr 2010 15:57:17 +0200 |
User-agent: | Mozilla-Thunderbird 2.0.0.22 (X11/20090706) |
Loic d'Anterroches wrote:
just a small request, Neodymium[1] is missing from periodic_table.py and I do not understand the format of the periodic_table dictionnary to add it. If I can get some details about the "en", "els" and "valency" keys, then I can add the missing components. I have a database of about 50k molecules and when drawing them, the molecules with atoms not in the periodic_table are failing.
I'm not a chemist, but I bet it is:"en" : electronegativity (Pauling). I notice that some values are not exact (for example H 2.10 instead of 2.20) but it may be on purpose.
"els" : number of electrons in the neutral atom on the outer shell "valency" : possible number of bonds
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