Tarun Gogineni

Negating Arbitrary Text Operators

1

It's currently not possible to negate arbitrary text operators like 'contains_word', even though the API supports this. library only lets you use not_equal

Looking for the right force field

6

I need to rapidly minimize conformations of organic molecules that are anywhere from 250-500 atoms in size (lignin polymers). I was using MMFF in RDKit before, but I would like...

GPU acceleration

7

Can AMBER be accelerated by GPU in the openmm environment? or no

Support for weird graph-based observation data type

6

Hello, I would like to use your framework in my research for its multithreading features but I have a bit of a weird MDP. the state is a pytorch_geometric graph-structured...

Hi, Is there anyway to do what I'm suggesting in the title?