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Thank you for providing all the code, it's a very interesting model!
Have you by any chance insights into how Uni-Mol performs for molecular property prediction when it's pre-trained on the 2M molecu…
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Reference: https://pubs.acs.org/doi/10.1021/acs.jctc.9b00591 or https://chemrxiv.org/engage/chemrxiv/article-details/60c7426b0f50db0f23395cd7
From the Amber22 manual, "ff19SB [19] is the latest mod…
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What are similar job done in extracting insights data from papers and books?
Google, watch videos, ask chatgpt about the similar way
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4 topics:
A. transformers:
- [x] MAT ( https://github.com/ardigen/MAT & https://arxiv.org/abs/2002.08264)
- [ ] RMAT (https://github.com/gmum/huggingmolecules & https://arxiv.org/abs/2110.05…
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Hi,
Thanks for this neat app. I was wondering if there is a way to add https://www.biorxiv.org/as another source.
Thanks
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Hi,
I have used vina-gpu with some ligands.
In the config file I have used the lines:
num_modes = 5
log = vina-gpu2_docking_res_small_sample_size.log
The first lines of the log file are the f…
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Thanks for your help with earlier issues. Thought I would mention that some complementary work is now published (disclaimer: our work):
> Baird, S. G.; Homer, E. R.; Fullwood, D. T.; Johnson, O. K. F…
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Hi,
I am experimenting a problem with a ligand downloaded from Zinc15 that have been converted to pdbqt.
The problem is the following:
$ vina-gpu+ --config ./docking_conf_1.txt
#############…
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[Reconstruction of Nuclear Ensemble Approach Electronic Spectra Using Probabilistic Machine Learning](https://dx.doi.org/10.1021/acs.jctc.2c00004)
https://github.com/lucerlab/GMM-NEA
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Use blastx to predict protein function from amino acid sequence by comparing to other known proteins using homology and preserved domains, im pretty sure you can also install it as a module in python …