Re: [Rdkit-discuss] MMFF Atoms type definitions

2020-03-16 Thread Alan Kerstjens Medina
. 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

Re: [Rdkit-discuss] MMFF Atoms type definitions

2020-03-16 Thread Paolo Tosco
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

[Rdkit-discuss] MMFF Atoms type definitions

2020-03-16 Thread Omar H94
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