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Feature request: CamSol to compute solubility

enhancementNew feature or requestNew feature or request

Status: Open.

#298 In MachineLearningLifeScience/poli;

· RMichae1 opened on Jan 31, 2025

Feature request MD simulations as black-box.

enhancementNew feature or requestNew feature or request

Status: Open.

#297 In MachineLearningLifeScience/poli;

· RMichae1 opened on Jan 9, 2025

FoldX v4 discontinued, update tests and coverage

enhancementNew feature or requestNew feature or request

Status: Open.

#296 In MachineLearningLifeScience/poli;

· RMichae1 opened on Jan 2, 2025

Feature request HADDOCK

enhancementNew feature or requestNew feature or request

Status: Open.

#295 In MachineLearningLifeScience/poli;

· RMichae1 opened on Dec 17, 2024

Should we send the observer an <code>x0</code> and <code>y0</code>?

enhancementNew feature or requestNew feature or request

Status: Open.

#171 In MachineLearningLifeScience/poli;

· miguelgondu opened on Mar 14, 2024

Black boxes should keep track of seeds

enhancementNew feature or requestNew feature or request

Status: Open.

#167 In MachineLearningLifeScience/poli;

· miguelgondu opened on Mar 12, 2024

Add default alphabets for <code>SMILES</code> and <code>SELFIES</code>

enhancementNew feature or requestNew feature or request

Status: Open.

#148 In MachineLearningLifeScience/poli;

· miguelgondu opened on Jan 24, 2024

· 

1.0.0 - New observer interface, several black boxes for proteins, and simpler isolation mechanisms

Add a description of the files being downloaded from the internet, and a progress bar (à la <code>transformers</code>)

enhancementNew feature or requestNew feature or request

Status: Open.

#144 In MachineLearningLifeScience/poli;

· miguelgondu opened on Jan 21, 2024

Add a cache to <code>FoldxInterface</code>

enhancementNew feature or requestNew feature or request

Status: Open.

#131 In MachineLearningLifeScience/poli;

· miguelgondu opened on Jan 12, 2024

Set-up CI building of wheels

enhancementNew feature or requestNew feature or request

Status: Open.

#119 In MachineLearningLifeScience/poli;

· miguelgondu opened on Jan 5, 2024

Move the temporary file management to <code>tempfile</code>

enhancementNew feature or requestNew feature or request

Status: Open.

#101 In MachineLearningLifeScience/poli;

· miguelgondu opened on Dec 11, 2023

Make tests more efficient

enhancementNew feature or requestNew feature or request

Status: Open.

#93 In MachineLearningLifeScience/poli;

· miguelgondu opened on Nov 27, 2023