Thomas, Joel,
yes, writing to mol2 works. Thanks for the suggestion!
Xavier
Missatge de Thomas Holder del dia dj., 18 de maig
2023 a les 5:38:
> Hi Xavier,
>
> The best option to transfer bond orders from PyMOL to Maestro might be
> with .mol2 (or .sdf) format. These formats can store aromatic
Have you tried .mol2 files. I would expect Maestro to recognise that and it
should include bond order etc
J
Joel Tyndall, PhD
Associate Professor in Medicinal Chemistry
National School of Pharmacy
University of Otago
PO Box 56 Dunedin 9054
New Zealand
http://www.
Hi Xavier,
The best option to transfer bond orders from PyMOL to Maestro might be
with .mol2 (or .sdf) format. These formats can store aromatic bond
orders and Maestro will convert that to meaningful double/single bonds
when loading the file.
- .pdb format can't store aromatic bonds (and double b
