Hi Luan,
as mentioned in the e-mail thread that you have found, it is not
currently possible to change atom type definitions from Python.
Could you give me a few more details regarding your use case? What are
you trying to achieve? Feel free to reply to me off-list.
Thanks, cheers
p.
On 10/16/19 20:18, Luan Carvalho Martins wrote:
Dear all,
Some years ago, in this list, there was a discussion regarding the
possibility of explicitly setting the atom type of an atom in MMFF or
UFF (thread:
https://sourceforge.net/p/rdkit/mailman/message/31600590/). It is not
clear if this functionality made to the code. Does anyone know if it
did? Is there and alternative way to enforce an atom type to UFF/MMFF?
Eg: by setting with atom names/atomic numbers?
Thank you very much.
Sincerely,
Luan Carvalho Martins
luancarvalhomart...@gmail.com <mailto:luancarvalhomart...@gmail.com>
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