Riccardo Fusco

So, the utils file is under: `/mambaforge/envs/cheminf_3_11/lib/python3.11/site-packages/openmmtools/utils/utils.py` ``` def platform_supports_precision(platform, precision): """Determine whether the specified OpenMM Platform supports the specified minimum precision. Parameters ---------- platform : str or openmm.Platform The...

@IAlibay Surely I would like to contribute. First I have to resolve the problem with the Singularity Enviroment. Beside that I can code quite well but I do not have...

@IAlibay Yes I understood you need access to the platform. I will try to grab some computational time (node/hours) for free, but anyway if you do not need an astonishing...

@IAlibay I can check, the only constraint is the computational time, I have a limited amount of computational time, but as rule of thumb if the testing is around let's...

@mikemhenry Sure, give me a couple of days. I will edit this message with the answer.

@mikemhenry - I installed the package as follow ```bash name: openfe channels: - conda-forge - defaults dependencies: - conda-forge/label/openmm_rc::openmm-hip=8.2.0beta - conda-forge::openfe=1.1.0 - python=3.10 - pandas - numpy - seaborn -...

**UPDATE** Like this It works ```markdown name: openfe channels: - conda-forge - defaults dependencies: - jaimergp/label/unsupported-cudatoolkit-shim::cudatoolkit=11.2.2 - streamhpc::openmm-hip=8.0.0 - conda-forge::openfe=1.1.0 - python=3.11 - pandas - numpy - seaborn - pip...

Yep I do have. I created a fork working on it.

Hi @MKCarter Well yeah more or less. My approach is heavily rule-based (the patents are too different from each other and the training set needed to do real automation is...

So @Kohulan , to be fast is fast (not enough general thought). Now I don't have a number on top of my mind but I can give you an idea....