Oh! I didn't realize atom properties were so cleanly integrated into sdfs.
This is great - I will try things out and hopefully it works smoothly.
Thanks a lot!
On Wed, Oct 27, 2021 at 8:53 PM Patrick Walters wrote:
> Hi Hao,
>
> As a long-time file format geek. I feel the need to jump into this
Hi Hao,
As a long-time file format geek. I feel the need to jump into this one.
1. mol2
I'm not a fan of using mol2. AFAIK, there is no definitive documentation
for the atom typing rules or the aromaticity model.
2. sdf
The RDKit has had a facility for storing atom properties in an SDF since
Hi!
I was wondering if anyone has worked with file formats that keep track of
partial charges that easily interface with rdkit / other programs. I did a
little bit of searching and found several ways including 1. mol2 2. sdf
storing partial charges as a list in the data field 3. pqr 4. pdbqt.
Obv
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