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Re: [Bkchem-user] OASA, missing atoms in periodic_table.py

From: Loic d'Anterroches
Subject: Re: [Bkchem-user] OASA, missing atoms in periodic_table.py
Date: Sat, 03 Apr 2010 18:37:34 +0200
User-agent: Thunderbird (X11/20090817)

OC wrote:
> 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

Thanks, this was this valency where I was wondering the most. The
numbers are all listed in ascending order, except for Carbone with 4
first and 2.

I will simply try and see what is coming out of it.


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