Dear Omar,
I already know this thread. The problem is, that I do not know, how to
come from the GetMMFFAtomType returned unsigned integer to the string
representation. The unsigned integer code is not unique to a specific
symbolic atom type. Look for example at entry 2-4 of this file
https://github.com/openbabel/openbabel/blob/master/data/mmffdef.par:
C=C 2 2 2 1 0 VINYLIC
* CSP2 2 2 2 1 0 GENERIC CSP2
* CGD 2 2 2 1 0 GUANIDINE CARBON
There you have the same numerical MMFF type (second column) for three
different symbolic atom types. So my question is: Since the numerical
MMFF is not unique to the symbolic atom type how can I get the symbolic
ones from rdkit? I need the symbolic types in order as the before
mentioned MC code takes them as input.
Regards
Stefan
Am 2021-10-22 06:40, schrieb Omar H94:
Dear stefan,
I had a similar issue, and based on answer by Paolo Tosco, you can find
MMFF Symbols/Definitions here :
https://github.com/openbabel/openbabel/blob/master/data/mmffdef.par
The thread: https://sourceforge.net/p/rdkit/mailman/message/36949170/
I hope this helps,
Omar.
On Fri, Oct 22, 2021 at 7:12 AM Hiemer, Stefan <stefan.hie...@fau.de>
wrote:
Hello everyone,
I need to find the symbolic atom types of the Merck force field in
order
to create inputs for a Monte Carlo code
(http://towhee.sourceforge.net/)
as indicated in this example
(
https://sourceforge.net/p/towhee/code/HEAD/tree/Examples/Isobaric_Isothermal_Ensemble/MMFF94_Ethyleneoxide/towhee_input).
As far as I can see, rdkit currently only provides the numerical MMFF
atom type via GetMMFFAtomType for each atom. Is there a convenient way
to get the symbolic ones (as the MC code requires them)?
Thanks and Regards
Stefan
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