.
Vol. 17, 490-519 (1995).
Best regards,
Alan
From: Paolo Tosco<mailto:paolo.tosco.m...@gmail.com>
Sent: 16 March 2020 10:50
To: Omar H94<mailto:omar8...@gmail.com>; RDKit
Discuss<mailto:rdkit-discuss@lists.sourceforge.net>
Subject: Re: [Rdkit-discuss] MMFF Atoms type definitions
Hi Omar,
MMFF94 definitions are not encoded via SMARTS patterns. Definition are
stored in Code/ForceField/MMFF/Params.cpp (defaultMMFFDef).
You may find them here in a more human-readable form:
https://github.com/openbabel/openbabel/blob/master/data/mmffdef.par
Cheers,
p.
On 16/03/2020
Dear RDKit users,
The function *GetMMFFAtomType* from the *rdForceField *module returns a
number describing the assigned atom type by the forcefield of the queried
atom. I want to get the definition of the atom type which the number
represents. I wonder if there's a dictionary or a documentation
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