Atom type definition maybe not correct for "CCNN=NC"

[rongfengzou]

Atom type definition not correct for "CCNN=NC"

here's what I get using mk_prepare_ligand.py

REMARK SMILES CCNN=NC
REMARK SMILES IDX 3 1 2 3 1 4 4 5 5 6 6 7
REMARK H PARENT 3 2
REMARK Flexibility Score: inf
ROOT
ATOM 1 N UNL 1 3.181 -0.927 -1.048 1.00 0.00 -0.292 NA
ATOM 2 H UNL 1 2.615 -1.587 -1.572 1.00 0.00 0.185 HD
ENDROOT
BRANCH 1 3
ATOM 3 C UNL 1 2.637 0.015 -0.108 1.00 0.00 0.133 C
ATOM 4 C UNL 1 2.429 -0.584 1.269 1.00 0.00 0.029 C
ENDBRANCH 1 3
BRANCH 1 5
ATOM 5 N UNL 1 4.509 -1.093 -1.138 1.00 0.00 -0.080 NA
ATOM 6 N UNL 1 4.739 -1.979 -1.980 1.00 0.00 -0.175 NA
ATOM 7 C UNL 1 6.178 -2.172 -2.171 1.00 0.00 0.200 C
ENDBRANCH 1 5
TORSDOF 2

The atomtype for the first N seems to be "N", not 'NA'...

[diogomart]

Good question. I think you are right. Gonna check that the triazene has a preference to be planar in DFT, like an aniline, and if yes will change it's type to N.

[diogomart]

The torsion profile showed a strong preference towards planarity, #242 types these as N instead of NA

[diogomart]

Implemented, will go out on v0.6.1. Thanks @rongfengzou