Hi all, I would like to add that you can also find the atom type definitions (perhaps in a more human-readable format) in the original MMFF paper:
Halgren, T. Merck Molecular Force Field. I. Basis, Form, Scope, Parameterization and Performance of MMFF94. Journal of Computational Chemistry. 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 08:27, Omar H94 wrote: 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 that contains the atom type meaning or SMARTS of each number ? Thanks, Omar _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net<mailto:Rdkit-discuss@lists.sourceforge.net> https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
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