Fanwang Meng

The current implementation does not support controlling the maximum time for each molecule. But there are some cases that `PaDEL` is not capable of computing descriptors because of force field...

Failing testing, `test_psdp_woodgate_non_full_rank`

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Can you check why the testing is failing for https://github.com/theochem/procrustes/runs/8172507556?check_suite_focus=true? I have tried to rerun the testing and it didn't help. I don't know if it's `Scipy` or `Numpy` version...

More algorithms on `PSDP`

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The original "algorithm 3" has been peer reviewed (I think; it is published in a conference proceedings and that is never a sure thing). http://www.scielo.org.co/pdf/rcm/v55n1/0034-7426-rcm-55-01-109.pdf However, I really like Fanwang's...

Another round of code review for GSoC

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To be completed.

The molecule 847 - 3-methylhexane (SMILES C=C([CH]CC)CC) is problematic as there is a carbon atom with unusual valence and the SMILES does not match SMILES for 3-methylhexane. This should be...

Add more curated data for a new relaese

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There are more molecules with BBB permeability information that should be added in the next release. @fwmeng88

Add `pre-commit` to cookitcutter

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This PR adds the discussed pre-commit support as an optional choice for users.

[Question] Using `GPyTorch` with a distance matrix or covariance matrix as input

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Hi! Thanks for providing this nice tool for us!! My question is it possible to use a **symmetric pairwise distance matrix** or a **covariance matrix** from the distance matrix as...

GSoC 2024: Interactive web interface for `Selector`

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## Description Add a web interface for `Selector` with `Streamlit` and host it at https://huggingface.co/spaces. ## :books: Package Description and Impact Selecting a representative subset out of an extensive dataset...