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
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Subject: [PyMOL] save format for molecule files
Hi,
I'm trying to save some molecule files (protein+ligand complex) from pymol to a
format that is readable by maestro. I've tried saving in .mae or .pdb format,
but bond orders in ligands are lost (all bonds are single). I've
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
Hi,
I'm trying to save some molecule files (protein+ligand complex) from pymol
to a format that is readable by maestro. I've tried saving in .mae or .pdb
format, but bond orders in ligands are lost (all bonds are single). I've
played with the "PDB options" in the save command and managed to get
