Hi,
I've looked into this a bit more and I think the current behaviour is the
best. Of all the MMFF94 atom types the most appropriate one seems to be the
one that OpenBabel selects.
Thanks,
Toby
--
InhibOx Ltd
On 19 May 2014 21:46, Geoffrey Hutchison wrote:
> Sorry for the delayed reply.. m
Sorry for the delayed reply.. my interpretation is certainly "aromatic OH" for
phenolic H, which is certainly how the code is written. The implementation
validates against the MMFF94 test set, which does not have an OH on a
heterocyclic aromatic.
I think my question would be .. do you think the
Hi,
I'm attempting to use the MMFF94 forcefield to generate partial charges. I
noticed that the molecule whose smiles is Oc1ncccn1 (aka a phenol with two
carbons switched to nitrogens) gave the atom type 29 to the hydrogen
attached to the oxygen.
Looking into the code in forcefields/forcefieldmmf
