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.
Obviously there are pros and cons to all but I was wondering if there has been a system that has worked particularly well for you. The main things I am looking for in descending order of importance are 1. ease of storage 2. interfacing with rdkit (this could be through file conversions with other software) 3. visualization Thanks, Hao
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